
Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.7123    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.1130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0072

> <CompoundCode>
Z45617795

> <CompoundSMILES>
CS(=O)(=O)NCCC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R7Y

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.2271    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -1.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    2.6801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0104

> <CompoundCode>
Z1220452176

> <CompoundSMILES>
CC(=O)NCCC1=CNC=2C=CC(F)=CC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R7Z

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.8568   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0107

> <CompoundCode>
Z1129283193

> <CompoundSMILES>
CC(=O)NC=1C=NC=CC1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE4

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.1563    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0161

> <CompoundCode>
Z18197050

> <CompoundSMILES>
COC(=O)C=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R80

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.9962   -0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7  2  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0165

> <CompoundCode>
Z2856434890

> <CompoundSMILES>
CN1CCN(CC1)C(=O)NC=2C=CC=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.26

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.1834    0.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.3237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9  4  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0177

> <CompoundCode>
Z33545544

> <CompoundSMILES>
NC(=O)C1CCN(CC1)C(=O)NC=2C=CC=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE5

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3613   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    1.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0194

> <CompoundCode>
Z54571979

> <CompoundSMILES>
CC(=O)NC=1C=CC(OC=2N=CC=CN2)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE6

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.8249   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -1.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2966    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2497    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -0.2655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 11  2  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0195

> <CompoundCode>
Z1367324110

> <CompoundSMILES>
CN1CCCC=2C=CC(=CC12)S(=O)(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R81

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.9409    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0305

> <CompoundCode>
Z219104216

> <CompoundSMILES>
CCNC=1C=CC(C#N)=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.31

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R82

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.5812    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    0.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.2214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0336

> <CompoundCode>
Z30932204

> <CompoundSMILES>
CC(=O)NCC=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE7

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.5778   -2.7759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0350

> <CompoundCode>
Z2737076969

> <CompoundSMILES>
FC=1C=CC=C(CNCC2=CC=CO2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE8

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.3980   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  2  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0354

> <CompoundCode>
Z2856434836

> <CompoundSMILES>
CN1CCN(CC1)C(=O)COC=2C=CC(C)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RE9

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7218    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9  3  1  0  0  0  0
 10 18  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0376

> <CompoundCode>
Z31432226

> <CompoundSMILES>
O=C(N1CCCCCC1)C=2C=CC=3OCOC3C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REA

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6630   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -1.4815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0387

> <CompoundCode>
Z2856434899

> <CompoundSMILES>
OC1CCN(CC=2C=CSC2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REB

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.6322   -2.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -1.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2  7  1  0  0  0  0
 18 10  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0390

> <CompoundCode>
Z1587220559

> <CompoundSMILES>
OC=1C=CC=CC1CNC2=NC=3C=CC=CC3N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REC

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.7229    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    2.7616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    0.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14  2  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0395

> <CompoundCode>
Z1619978933

> <CompoundSMILES>
CC1=NN=C(CN2CCC=C(F)C2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.1363    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -0.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0397

> <CompoundCode>
Z369936976

> <CompoundSMILES>
CN(CC=1C=C(C)ON1)C(=O)NC2CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0398

> <CompoundCode>
Z2856434865

> <CompoundSMILES>
C(CN1CCOCC1)SC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RED

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.9288   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -1.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0425

> <CompoundCode>
Z1401276297

> <CompoundSMILES>
C1CC2(CCN(C2)C=3C=NC=CN3)CO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.34

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2963   -2.0977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    0.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2  7  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0426

> <CompoundCode>
Z1310876699

> <CompoundSMILES>
FC=1C=CC=CC1C(=O)NCCC=2C=CN=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.43

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.9375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4  9  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0434

> <CompoundCode>
Z44592329

> <CompoundSMILES>
O=C(NC=1C=CC=CC1)NC=2C=CC=NC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.58

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R83

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3810   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -0.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0464

> <CompoundCode>
Z2217052426

> <CompoundSMILES>
CC1C(O)CCCN1CC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REE

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.9124   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.7805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0478

> <CompoundCode>
Z24758179

> <CompoundSMILES>
COC(=O)C=1C=CC=C(NS(=O)(=O)C)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REF

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.8621    0.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369   -1.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -1.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0499

> <CompoundCode>
Z1545313172

> <CompoundSMILES>
NC(=O)C=1C=CC(NC(=O)[C@@H]2CCCO2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REG

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.2311    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    1.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -1.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4272    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0540

> <CompoundCode>
Z111507846

> <CompoundSMILES>
O=C(NCCC=1C=CN=CC1)NC2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REH

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.6824   -2.6445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0669

> <CompoundCode>
Z2856434856

> <CompoundSMILES>
ClC=1C=CC=C(CN2CCOCC2)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REI

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.9375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9  4  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0678

> <CompoundCode>
Z31792168

> <CompoundSMILES>
O=C(CC1CCCCC1)NC=2C=CC=NC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5R84

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.5212    0.9807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -1.1276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10  5  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0689

> <CompoundCode>
PCM-0102241

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REJ

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.7085   -2.2918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1878   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    1.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    0.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    0.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6157    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -1.2428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  2  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0691

> <CompoundCode>
PCM-0102327

> <CompoundSMILES>
Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REK

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.2519   -3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6550    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    0.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4129   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -2.1449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0692

> <CompoundCode>
PCM-0102340

> <CompoundSMILES>
Cc1cccc(CN2CCN(CC2)C(=O)CCl)c1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REL

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.8102   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8383    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    1.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -2.3037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0705

> <CompoundCode>
PCM-0102962

> <CompoundSMILES>
Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.9598    0.9065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1131    1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8699   -0.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.7685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0708

> <CompoundCode>
PCM-0102142

> <CompoundSMILES>
ClCC(=O)NNC(=O)c1cc2CCCCc2s1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -7.0862   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    0.0319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -1.0161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  2  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0731

> <CompoundCode>
PCM-0102759

> <CompoundSMILES>
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.8998   -3.1990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.9421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5832   -2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    0.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8686    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268   -1.0883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9  4  1  0  0  0  0
 15 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0734

> <CompoundCode>
PCM-0103016

> <CompoundSMILES>
[O-][N+](=O)c1ccccc1N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REM

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.2902    0.0438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2716   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10  5  1  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0736

> <CompoundCode>
PCM-0102248

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)C(=O)c2occc2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.5599   -1.5654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8429    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.3907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10  5  1  0  0  0  0
 19 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0749

> <CompoundCode>
PCM-0102425

> <CompoundSMILES>
ClCC(=O)N1CCCC(C1)c2nc3ccccc3s2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.15

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REN

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.3730   -0.3644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754   -0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0752

> <CompoundCode>
PCM-0102578

> <CompoundSMILES>
ClCC(=O)NCc1ccc2OCOc2c1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REO

$$$$

Generated by Molecular Materials Informatics

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5859   -2.6307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    2.5621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.0195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    0.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -0.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  2  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0755

> <CompoundCode>
PCM-0102201

> <CompoundSMILES>
Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REP

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.7831   -1.3004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -2.9574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0759

> <CompoundCode>
PCM-0102615

> <CompoundSMILES>
Fc1ccc(cc1)C2CN(CCO2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RER

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7964   -2.4219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.1861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -1.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -1.0579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  2  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0769

> <CompoundCode>
PCM-0102281

> <CompoundSMILES>
Fc1ccccc1S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RES

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.8347   -0.0393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855    0.5282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  5  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0770

> <CompoundCode>
PCM-0102269

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RET

$$$$

Generated by Molecular Materials Informatics

 21 22  0  0  0  0  0  0  0  0999 V2000
   -6.9658    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2290    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9811    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7706    1.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  2  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0771

> <CompoundCode>
PCM-0102628

> <CompoundSMILES>
Cc1ccc(c(C)c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.0130   -1.0865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2395   -1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -3.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 10  5  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0774

> <CompoundCode>
PCM-0102395

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REU

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -6.2763   -1.9414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -2.7054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11  6  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0786

> <CompoundCode>
PCM-0103072

> <CompoundSMILES>
ClCC(=O)Nc1cccc(c1)C(=O)N2CCSCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.6

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REV

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6336    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -1.3570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0820

> <CompoundCode>
PCM-0102275

> <CompoundSMILES>
CC(NC(=O)CCl)c1cccc2ccccc12

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REW

$$$$

Generated by Molecular Materials Informatics

 21 23  0  0  0  0  0  0  0  0999 V2000
   -7.6213    0.4542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0830

> <CompoundCode>
PCM-0102287

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2cccc3ccccc23)CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REX

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.3192    2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    1.0531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  2  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0831

> <CompoundCode>
PCM-0102911

> <CompoundSMILES>
Cc1ccccc1CN2CCCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REY

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.1607   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    0.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -2.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0874

> <CompoundCode>
POB0129

> <CompoundSMILES>
O=C([C@@H]1[C@H](C2=CSC=C2)CCC1)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5REZ

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -2.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0887

> <CompoundCode>
POB0073

> <CompoundSMILES>
OCC1(C2=NC=CC=C2)CCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF0

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.9545    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0946

> <CompoundCode>
NCL-00023830

> <CompoundSMILES>
BrC1=CC=C(S(N)(=O)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF1

$$$$

Generated by Molecular Materials Informatics

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.0363    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6219    1.1527    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0967

> <CompoundCode>
NCL-00024905

> <CompoundSMILES>
CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RG1

$$$$

Generated by Molecular Materials Informatics

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.4792    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    1.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.0692    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0978

> <CompoundCode>
NCL-00025058

> <CompoundSMILES>
C[C@H](O)[C@H](NC(=O)C)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RG2

$$$$

Generated by Molecular Materials Informatics

 16 15  0  0  0  0  0  0  0  0999 V2000
   -5.1741    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.8986    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
  2 16  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0981

> <CompoundCode>
NCL-00025412

> <CompoundSMILES>
CC(NC(CC(N)=O)C(NCC#CBr)=O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.58

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RG3

$$$$

Generated by Molecular Materials Informatics

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0991

> <CompoundCode>
Z1741969146

> <CompoundSMILES>
Cl.CCC(=N)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF2

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x0995

> <CompoundCode>
Z1741970824

> <CompoundSMILES>
NC=1C=NC=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.5

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF3

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1002

> <CompoundCode>
Z1741982125

> <CompoundSMILES>
OC=1C=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF4

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.8009   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1012

> <CompoundCode>
Z3241250482

> <CompoundSMILES>
OC1CS(=O)(=O)C1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF5

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.2067    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1077

> <CompoundCode>
Z1348371854

> <CompoundSMILES>
N#CC=1C=CC(=CN1)N2CCCOCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.45

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF6

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6916   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    0.9932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    1.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1086

> <CompoundCode>
Z1849009686

> <CompoundSMILES>
CC=1C=C(F)C=CC1CS(=O)(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.6665    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679    0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -2.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -2.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -0.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7  2  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1093

> <CompoundCode>
Z316425948_minor

> <CompoundSMILES>
CN1CCN(CC1)C(=O)CC1=CNC2=NC=CC=C12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.54

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF7

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9361   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    2.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    1.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1101

> <CompoundCode>
Z328695024

> <CompoundSMILES>
CC(C)N(C)C=1N=CN=C2N(C)N=CC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.3

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6864   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    2.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  7  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1119

> <CompoundCode>
Z271004858

> <CompoundSMILES>
NC=1C=CC(=CC1)S(=O)(=O)NC=2C=CC=CN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.44

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF8

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8801   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    0.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    0.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    1.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1132

> <CompoundCode>
Z217038356

> <CompoundSMILES>
CC1CN(CCO1)C(=O)CN2C=CC=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.43

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RF9

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8585   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1163

> <CompoundCode>
Z1259086950

> <CompoundSMILES>
OCC1CN(CC=2C=CC=CC2)CCO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
5 - Deposition ready

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.9439    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -2.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -0.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1187

> <CompoundCode>
Z2643472210

> <CompoundSMILES>
CN1C=CC(=N1)C(=O)NC[C@@H]2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFA

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.8186    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    1.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1226

> <CompoundCode>
Z1271660837

> <CompoundSMILES>
CCNCC1=CN(C)N=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.48

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFB

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.8143    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -1.8064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -2.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 11  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1235

> <CompoundCode>
Z979145504

> <CompoundSMILES>
COC(=O)NC=1SC(C)=NC1C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.4

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFC

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.2409    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.1342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1237

> <CompoundCode>
Z126932614

> <CompoundSMILES>
CS(=O)(=O)CC1=NC=2C=CC=CC2N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.41

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFD

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.3596   -2.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565    1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1249

> <CompoundCode>
Z509756472

> <CompoundSMILES>
O=C(NCC=1C=CC(C#N)=CC1)N2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.46

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFE

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -7.1967    1.0161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974    1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -0.0319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    0.1502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10  5  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1308

> <CompoundCode>
PCM-0102704

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFF

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.1369   -4.1614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.9723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12  6  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1311

> <CompoundCode>
PCM-0102372

> <CompoundSMILES>
ClCC(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.32

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFG

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.4241   -0.3174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -2.5861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.6681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1334

> <CompoundCode>
PCM-0102277

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.58

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFH

$$$$

Generated by Molecular Materials Informatics

 21 22  0  0  0  0  0  0  0  0999 V2000
   -5.5213   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.0645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -1.1965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  2  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1336

> <CompoundCode>
PCM-0102353

> <CompoundSMILES>
Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFI

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.4586   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.1387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -1.1273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1348

> <CompoundCode>
PCM-0103067

> <CompoundSMILES>
COc1cccc2sc(NC(=O)CCl)nc12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFJ

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -7.2800    0.5791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -1.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10  5  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1351

> <CompoundCode>
PCM-0102575

> <CompoundSMILES>
ClCC(=O)N1CCC(CC1)NC(=O)c2ccccc2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFK

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.9839   -1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.5582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  2  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1358

> <CompoundCode>
PCM-0102389

> <CompoundSMILES>
Oc1ccccc1NC(=O)C2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFL

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.6533   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -1.2867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -0.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    4.0656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  2  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1374

> <CompoundCode>
PCM-0102539

> <CompoundSMILES>
Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFM

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.6533   -1.3940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -1.2867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -0.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    4.0656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  2  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1375

> <CompoundCode>
PCM-0102868

> <CompoundSMILES>
Fc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFN

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.5677   -0.1026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10  5  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1380

> <CompoundCode>
PCM-0102972

> <CompoundSMILES>
ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFO

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.0030   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    1.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    2.5612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1382

> <CompoundCode>
PCM-0102190

> <CompoundSMILES>
CC(NC(=O)CCl)c1cccc(Cl)c1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFP

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3238   -0.9212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  6  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1384

> <CompoundCode>
PCM-0102179

> <CompoundSMILES>
ClCC(=O)Nc1cccc(c1)N2CCCC2=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFQ

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.4241   -0.3174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -2.5861    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.6681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1385

> <CompoundCode>
PCM-0102169

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2ccc(Br)s2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFR

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.1482   -0.0215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1386

> <CompoundCode>
PCM-0102739

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2ccsc2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFS

$$$$

Generated by Molecular Materials Informatics

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.8613   -1.5668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -2.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 13  8  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1392

> <CompoundCode>
PCM-0102432

> <CompoundSMILES>
ClCC(=O)N1CC(c2ccccc2)c3ccccc3C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.58

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFT

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -6.9149    0.8128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.1208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -1.1391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.9152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10  5  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1402

> <CompoundCode>
PCM-0102121

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFU

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.2902    0.0438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.3405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10  5  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1412

> <CompoundCode>
PCM-0102306

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)C(=O)c2cccs2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.48

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFV

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.1482   -0.0215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.0616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1418

> <CompoundCode>
PCM-0102243

> <CompoundSMILES>
ClCC(=O)N1CCN(Cc2cccs2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.43

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFW

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.8212    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -0.8495    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1425

> <CompoundCode>
PCM-0102254

> <CompoundSMILES>
COc1ccc(cc1)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFX

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.0513    2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175   -0.2171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1458

> <CompoundCode>
PCM-0102974

> <CompoundSMILES>
CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFY

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.6557    0.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -2.5697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1478

> <CompoundCode>
PCM-0102274

> <CompoundSMILES>
ClCC(=O)Nc1cccnc1Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RFZ

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.2398    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.8648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
true

> <CrystalName>
Mpro-x1493

> <CompoundCode>
PCM-0102535

> <CompoundSMILES>
CC(=O)N1CCN(CC1)C(=O)CCl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
6 - Deposited

> <Deposition_PDB_ID>
5RG0

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.5552    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -0.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0033

> <CompoundCode>
Z1992316315

> <CompoundSMILES>
CN1CCN(CCN)CC1(C)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.2313   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0034

> <CompoundCode>
Z1787158625

> <CompoundSMILES>
CC(=O)NC1CCC(N)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.5170    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    2.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0035

> <CompoundCode>
Z1275599911

> <CompoundSMILES>
CC(=O)N1CCCC2(C1)CCCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.0251    3.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    1.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.9026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10  5  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0036

> <CompoundCode>
Z363104204

> <CompoundSMILES>
CNC(=O)C1=C(C)ON=C1C=2C=CC(F)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.0364   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -2.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0037

> <CompoundCode>
Z32014663

> <CompoundSMILES>
CN(C)C(=O)C=1C=CC=C(C)C1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - processing

$$$$

Generated by Molecular Materials Informatics

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.2533    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0038

> <CompoundCode>
Z818727262

> <CompoundSMILES>
C(NC1CC1)C2CCOC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.5449    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0039

> <CompoundCode>
Z1454840342

> <CompoundSMILES>
CC(=O)N1CCOC(CO)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.6695    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0040

> <CompoundCode>
Z1563512128

> <CompoundSMILES>
C[C@H](O)CNC(=O)NC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.44

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3518    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.6280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0041

> <CompoundCode>
Z55671900

> <CompoundSMILES>
CC(=O)C=1C=CC(OC(F)F)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.2123    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5  1  1  0  0  0  0
  6 11  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0042

> <CompoundCode>
Z57479285

> <CompoundSMILES>
C1=NN=NN1C=2C=CC(=CC2)C=3C=CC=CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0043

> <CompoundCode>
Z1650868495

> <CompoundSMILES>
CC=1C=CC(=CC1)N2CCN(CC2)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8518   -3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0044

> <CompoundCode>
Z235341991

> <CompoundSMILES>
COC=1C=CC(C)=CC1NC(=O)CN

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.7548    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0045

> <CompoundCode>
Z2510259379

> <CompoundSMILES>
CC(C)N1C=C(N=N1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.0771    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 10  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0046

> <CompoundCode>
Z2856434779

> <CompoundSMILES>
OC(=O)CC=1C=CC(=CC1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.8173   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -2.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0047

> <CompoundCode>
Z1816233707

> <CompoundSMILES>
CNC(=O)C=1C=CC=C(N1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.32

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.8292    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -1.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -2.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0048

> <CompoundCode>
Z56772132

> <CompoundSMILES>
COC=1C=CC(CCC2(C)NC(=O)NC2=O)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0890   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -0.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    1.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0049

> <CompoundCode>
Z2856434839

> <CompoundSMILES>
CCN1N=CC=C1CNC

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.2581   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.9868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0050

> <CompoundCode>
Z19739650

> <CompoundSMILES>
CC(OC=1C=CC(C#N)=CC1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.8729   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    1.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.4625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -2.8557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0051

> <CompoundCode>
Z1432018343

> <CompoundSMILES>
C[C@@H](CO)NC=1N=CC(Cl)=CC1F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.8698   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    3.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -3.1235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.0216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0052

> <CompoundCode>
Z1515654336

> <CompoundSMILES>
CN1C=C(C(=O)N)C(=N1)C(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1697   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.1468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    1.2618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -0.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0053

> <CompoundCode>
Z26804467

> <CompoundSMILES>
CSC1=NSC(NC(=O)C)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.1510   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.3420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -0.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 10  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0054

> <CompoundCode>
Z48847594

> <CompoundSMILES>
CC(=O)NC=1C=CC(=CC1)C2=CSC(N)=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3420   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    0.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -2.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -2.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0055

> <CompoundCode>
Z131516158

> <CompoundSMILES>
CC(NC(=O)C)C1=NN=C2C=CC=CN12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9  4  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0056

> <CompoundCode>
Z275165822

> <CompoundSMILES>
CC(=O)N1CCN(CC1)C=2C=CC(Cl)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.8971    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0057

> <CompoundCode>
Z220816104

> <CompoundSMILES>
CC(=O)N1CCCC(C1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.0317    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    1.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0058

> <CompoundCode>
Z53825479

> <CompoundSMILES>
CS(=O)(=O)NC1CCCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.0228    1.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706    1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0059

> <CompoundCode>
Z453319206

> <CompoundSMILES>
O=C(NC=1C=CC=2N=CC=CC2C1)C=3C=CC=CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.1014   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -2.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0060

> <CompoundCode>
Z223688272

> <CompoundSMILES>
CN(C(=O)C)C=1C=CC=CC1C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.2294    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    2.1410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  3  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0061

> <CompoundCode>
Z1186029914

> <CompoundSMILES>
CNC1CCN(C1=O)C=2C=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.2190    1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -0.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -2.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9  4  1  0  0  0  0
 18 10  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0062

> <CompoundCode>
Z223388508

> <CompoundSMILES>
CC(=O)N1CCC(CC1)C2=CNC=3C=CC=CC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.2458    0.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    0.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0063

> <CompoundCode>
Z198194396

> <CompoundSMILES>
NC(=O)N1CCN(CC1)C(=O)C2=CC=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.1496   -2.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.2969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.2153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4  9  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0064

> <CompoundCode>
Z2856434778

> <CompoundSMILES>
[O-]C(=O)C=1C=CC=CC1OC(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.9710   -1.8685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0065

> <CompoundCode>
Z1407672867

> <CompoundSMILES>
NC(=O)C1=CNC(=N1)C2CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.1687    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    0.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0066

> <CompoundCode>
Z2697514548

> <CompoundSMILES>
CN1N=C(C(=O)N)C=2C=CC=CC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9824   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    0.8338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  3  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0067

> <CompoundCode>
Z1139246057

> <CompoundSMILES>
CNC1CCCN(C1)C=2C=CC=NN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.9178   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0068

> <CompoundCode>
Z57324924

> <CompoundSMILES>
COC=1C=CC(=CC1)N2CC(CC2=O)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.8459    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0069

> <CompoundCode>
Z1267882044

> <CompoundSMILES>
C(NC=1C=CN=CC1)C2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6346    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0070

> <CompoundCode>
Z2735592898

> <CompoundSMILES>
CN(C)S(=O)(=O)N1CCN(C)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9766   -2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0071

> <CompoundCode>
Z2940170964

> <CompoundSMILES>
CN1CCC[C@H](C1)OC(=O)C2=CC=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.8942   -0.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    1.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    1.9795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  3  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0073

> <CompoundCode>
Z1891776064

> <CompoundSMILES>
OCC1=CN(N=N1)C=2C=CC(Cl)=C(Cl)C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.1544   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -0.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    1.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0074

> <CompoundCode>
Z1674937530

> <CompoundSMILES>
CCN1C=C(CCO)C=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7908   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0075

> <CompoundCode>
Z2856434888

> <CompoundSMILES>
CCN1C=CC(CNC)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.6

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6765   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15  2  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0076

> <CompoundCode>
Z2856434910

> <CompoundSMILES>
O=C1CN(CC=2C=CC=CC2)CC(=O)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5455   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0077

> <CompoundCode>
Z1247413608

> <CompoundSMILES>
CS(=O)(=O)N1CCC(O)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5833   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0078

> <CompoundCode>
Z2856434762

> <CompoundSMILES>
CN(C)C=1C=CN=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.8166   -1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0079

> <CompoundCode>
Z1407673036

> <CompoundSMILES>
CC(CS(=O)(=O)N)C=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.43

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0080

> <CompoundCode>
Z90122368

> <CompoundSMILES>
CC(=O)N1CCN(CC1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.4994    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0081

> <CompoundCode>
Z1259162160

> <CompoundSMILES>
CC(=O)NC(C)(C1CC1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.18

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.7466   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.9380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0082

> <CompoundCode>
Z19727416

> <CompoundSMILES>
CC(OC=1C=CC(Cl)=CC1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9034    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -1.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    1.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    1.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  4  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0083

> <CompoundCode>
Z2527301677

> <CompoundSMILES>
CC(N)C1=CN(N=N1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.72

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3064   -0.0303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.7579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.1714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0085

> <CompoundCode>
Z1262246195

> <CompoundSMILES>
FC(F)(F)CC(=O)N1CCNCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.1490   -1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.2487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    1.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -1.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0086

> <CompoundCode>
Z1509882419

> <CompoundSMILES>
CC(C)N1C=NC(=C1)S(=O)(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.3860   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0087

> <CompoundCode>
Z87615031

> <CompoundSMILES>
CC(=O)NC=1C=CC(CC(=O)N)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.9679   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    0.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0088

> <CompoundCode>
Z425387594

> <CompoundSMILES>
CCOC=1C=CC=CC1N2CCNCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6479    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0089

> <CompoundCode>
Z1650168321

> <CompoundSMILES>
CC(=O)NC=1C=CC(C)=C2NCCCC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.5046    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 18 10  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0090

> <CompoundCode>
Z30624464

> <CompoundSMILES>
O=C(CC=1C=CC=CC1)N2CCC=3C=CC=CC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.54

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.1512    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0091

> <CompoundCode>
Z94597856

> <CompoundSMILES>
CN(C)S(=O)(=O)C=1C(C)=NNC1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4  9  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0092

> <CompoundCode>
Z1696822287

> <CompoundSMILES>
CC(N)C=1C=CC(=CC1)C=2C=NC=NC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.1769    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    0.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    2.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0093

> <CompoundCode>
Z1270312110

> <CompoundSMILES>
CC1=NNC(C)=C1C=2C=CC=CC2N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - processing

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.6680    0.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -2.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0094

> <CompoundCode>
Z1312590981

> <CompoundSMILES>
NC(=O)C(O)C1CCOCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.8843   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.1095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0095

> <CompoundCode>
Z90713255

> <CompoundSMILES>
CC=1C=CC(CC(=O)NC2=NC=CS2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.4241    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    0.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    2.2425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -2.6806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0096

> <CompoundCode>
Z933840894

> <CompoundSMILES>
CNC(=O)NCC=1C(F)=CC=CC1Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.16

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.7269    1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -0.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -1.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    0.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0097

> <CompoundCode>
Z183344018

> <CompoundSMILES>
CC(C)NC(=O)N(C)CC=1C=NN(C)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.5404   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0098

> <CompoundCode>
Z2856434900

> <CompoundSMILES>
CC(C)(C)N1CC(O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0106    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    3.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    2.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14  6  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0099

> <CompoundCode>
Z108545814

> <CompoundSMILES>
CCC(=O)NC1=C(OC=2C=CC=CC12)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.0784   -2.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.2756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.6780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    1.1023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0100

> <CompoundCode>
Z2856434776

> <CompoundSMILES>
NCC=1C=CC=CC1OC(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.29

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.8235    0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499   -1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0101

> <CompoundCode>
Z2856434874

> <CompoundSMILES>
CC(C)C=1C=CC(CN2CCC(O)CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.1634    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    1.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0102

> <CompoundCode>
Z2027158783

> <CompoundSMILES>
CC(=O)NC1=CC=CC2=NON=C12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.4735    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    0.9891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0103

> <CompoundCode>
Z28173817

> <CompoundSMILES>
CCC(CC)C(=O)NC1=NC=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.9192    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0105

> <CompoundCode>
Z1741966630

> <CompoundSMILES>
CC(C)(N)CN1CCCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.48

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1710   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    3.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -2.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -0.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0106

> <CompoundCode>
Z364328788

> <CompoundSMILES>
CC(=O)NC=1C=C(C=CC1F)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8925    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0109

> <CompoundCode>
Z383325512

> <CompoundSMILES>
CC(=O)NCC=1C=NNC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.6527    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -3.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  4  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0110

> <CompoundCode>
Z29634868

> <CompoundSMILES>
CCCC1=CC(=O)OC=2C=C(OC(=O)C)C=CC12

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0622   -2.0814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0111

> <CompoundCode>
Z1454310449

> <CompoundSMILES>
FC=1C=CC=CC1CNC=2C=NNC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.2247   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.5297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    2.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0112

> <CompoundCode>
Z300245038

> <CompoundSMILES>
CN(CC=1C=CC=C(F)C1)S(=O)(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8611    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    1.1687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0113

> <CompoundCode>
Z1896598013

> <CompoundSMILES>
CCC1=CC(=O)N2N=C(NC)SC2=N1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.6

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0333   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    1.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0114

> <CompoundCode>
Z729726784

> <CompoundSMILES>
CC1=NOC(NC(=O)CC2CCCC2)=N1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.1862   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.4900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0115

> <CompoundCode>
Z65532537

> <CompoundSMILES>
CC(OC=1C=CC=CC1F)C(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1199    0.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0116

> <CompoundCode>
Z2856434845

> <CompoundSMILES>
OC(=O)C=1C=CC(OCC=2C=CC=CC2)=CC1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.0889   -0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0117

> <CompoundCode>
Z1203329531

> <CompoundSMILES>
CC(=O)NCC1(O)CCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.0836   -3.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329    0.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    2.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0118

> <CompoundCode>
Z1741959530

> <CompoundSMILES>
COC=1C=C(CN)C=C(OC)C1OC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.9657   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.4765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -1.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0119

> <CompoundCode>
Z1273141646

> <CompoundSMILES>
COCC1=CC(=NO1)C(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.1074    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.6031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0120

> <CompoundCode>
Z26781943

> <CompoundSMILES>
CC(C)C(=O)NCC1=NC=2C=CC=CC2N1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1862    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.2860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0121

> <CompoundCode>
Z166605480

> <CompoundSMILES>
CNC(C)C=1C=CC(F)=CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.3053   -2.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0122

> <CompoundCode>
Z933326822

> <CompoundSMILES>
NC=1C=CC=C(OCC=2C=CC=CC2)C1

> <MountingResult>
OK: Phase Separation:Normal

> <DataCollectionOutcome>
Failed - loop broken

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.4296    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.8191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2  6  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0123

> <CompoundCode>
Z422344882

> <CompoundSMILES>
CC=1N=CSC1C(=O)N2CCNC(=O)C2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.7362   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0124

> <CompoundCode>
Z133632670

> <CompoundSMILES>
CS(=O)(=O)N1CCCC(C1)C(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9  4  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0125

> <CompoundCode>
Z198194394

> <CompoundSMILES>
NC(=O)N1CCN(CC1)C=2C=CC(F)=CC2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.43

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.5156    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.7930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    1.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -1.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 10  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0126

> <CompoundCode>
Z735557654

> <CompoundSMILES>
CCOC(=O)C=1SC(=NC1C)C=2C=NC=CN2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.7382   -1.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  6  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0127

> <CompoundCode>
Z1688493887

> <CompoundSMILES>
O=C(CC#N)N1CCC(CC=2C=CC=CC2)CC1

> <MountingResult>
OK: Phase Separation:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.2038   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    1.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611   -0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 17  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0128

> <CompoundCode>
Z2856434931

> <CompoundSMILES>
OC(=O)C=1C=CC=C(NC(=O)C2=CC=NO2)C1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -4.0725    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    1.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    0.7928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0129

> <CompoundCode>
Z57478994

> <CompoundSMILES>
COCC1=NN=C(N)S1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.1573   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.7096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    1.2169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0130

> <CompoundCode>
Z1268152398

> <CompoundSMILES>
CCN1N=C(CC1=O)C(F)(F)F

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.9872    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0131

> <CompoundCode>
Z1331830630

> <CompoundSMILES>
CCC(CC)C(=O)NC=1C=CC=CC1O

> <MountingResult>
OK: Phase Separation:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.8789   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  3  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0132

> <CompoundCode>
Z1350579414

> <CompoundSMILES>
CCC1=NC(=NO1)C2CCCN2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0239    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.9312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -2.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0133

> <CompoundCode>
Z275179946

> <CompoundSMILES>
CN1N=CC(Cl)=C1C(=O)N2CCCCC2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.1779   -0.4527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0134

> <CompoundCode>
Z2856434906

> <CompoundSMILES>
[O-]C(=O)COCC=1C=CC=CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.7977    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    0.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0135

> <CompoundCode>
Z19684186

> <CompoundSMILES>
COC(=O)C=1C=CN=CC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.4625    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    0.3691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.6624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0136

> <CompoundCode>
Z2856434809

> <CompoundSMILES>
CNCC=1C=CC(=CC1)C(F)(F)F

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.17

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4773   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0137

> <CompoundCode>
Z952656810

> <CompoundSMILES>
CC(=O)N1CCC(CC1)C#N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3521   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.1201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0138

> <CompoundCode>
Z285782452

> <CompoundSMILES>
CNC=1C=CC=CC1S(=O)(=O)C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.8568   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -2.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0139

> <CompoundCode>
Z57040482

> <CompoundSMILES>
CC(=O)NC=1C=CC=CC1O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.0714    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    1.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    1.8715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0140

> <CompoundCode>
Z906021418

> <CompoundSMILES>
CC(C)C=1N=CC(Cl)=C(N1)C(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.4214   -2.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0141

> <CompoundCode>
Z336089202

> <CompoundSMILES>
NC=1C=CC=CC1OCC=2C=CC=CC2

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.6046   -0.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.3365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  3  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0142

> <CompoundCode>
Z1374778753

> <CompoundSMILES>
OCC1=CN(N=N1)C=2C=CC(Cl)=CC2

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3064   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    0.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0143

> <CompoundCode>
Z822382694

> <CompoundSMILES>
CS(=O)(=O)CC(O)C=1C=CC=CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.7685    1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0144

> <CompoundCode>
Z59181945

> <CompoundSMILES>
ONC(=O)C=1C=CC=2C=CC=CC2N1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.1268   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.1968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -2.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0145

> <CompoundCode>
Z1229798311

> <CompoundSMILES>
CC(=O)NC=1C=CC=C(F)C1C(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.6689   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -1.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0146

> <CompoundCode>
Z281802060

> <CompoundSMILES>
CNC=1N=CC=C(OC)N1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.2143   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0147

> <CompoundCode>
Z274575916

> <CompoundSMILES>
CC=1C=C(N=C(C)N1)N2CCNCC2

> <MountingResult>
OK: Clear:Melted

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9459   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    3.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0148

> <CompoundCode>
Z1444783243

> <CompoundSMILES>
CC(=O)NC=1C=CC=CC1CC(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.23

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.8274   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -1.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0149

> <CompoundCode>
Z1741973467

> <CompoundSMILES>
COC=1C=CC(=CC1)C(=O)C2CCNCC2

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.1586   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0150

> <CompoundCode>
Z52214433

> <CompoundSMILES>
CC=1C=CC=CC1CC(=O)N

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -5.1993   -0.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    1.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7  3  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0151

> <CompoundCode>
Z425449682

> <CompoundSMILES>
NCC1=CC(=NO1)C=2C=CC=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.12

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.9877    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    1.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0152

> <CompoundCode>
Z26794351

> <CompoundSMILES>
CCC(=O)NC=1C=CC=2NC(=O)NC2C1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.2245    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    1.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0153

> <CompoundCode>
Z458894644

> <CompoundSMILES>
CCOC=1C=CC(=CN1)C(=O)N

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.2253   -3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -0.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    1.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10  2  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0154

> <CompoundCode>
Z53116498

> <CompoundSMILES>
CC1=NC=2C=CC=CC2N1CCC(=O)N

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
6.43

$$$$

Generated by Molecular Materials Informatics

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.0583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0155

> <CompoundCode>
Z744754722

> <CompoundSMILES>
C1=CSC(=C1)C2=NC=CN2

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.8442   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    2.0342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    0.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9  5  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0156

> <CompoundCode>
Z1945710531

> <CompoundSMILES>
COC(C)C1=NC(=CS1)C=2C=NOC2C

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.18

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0157

> <CompoundCode>
Z1868430535

> <CompoundSMILES>
CC(=O)N1CC(C1)C(=O)O

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.3

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.6450    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0158

> <CompoundCode>
Z2856434901

> <CompoundSMILES>
CNCCC1CCCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.1719   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0159

> <CompoundCode>
Z57190020

> <CompoundSMILES>
COC(=O)NC=1C=CC(CC=2C=CN=CC2)=CC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - loop broken

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.1274   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    0.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.8398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0160

> <CompoundCode>
Z316425948

> <CompoundSMILES>
CC1CCN(CC1)C(=O)CC(F)(F)F

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.5602    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  4  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0162

> <CompoundCode>
Z1381484542

> <CompoundSMILES>
CCCN1N=CC=C1C=2C=CN=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8899   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.1926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0163

> <CompoundCode>
Z133729708

> <CompoundSMILES>
CC(NS(=O)(=O)C)C=1C=CC=CC1Cl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3613   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    1.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0164

> <CompoundCode>
Z68404778

> <CompoundSMILES>
CC(=O)NC=1C=CC(NC=2C=CC=CC2)=CC1

> <MountingResult>
OK: Phase Separation:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.9116    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0166

> <CompoundCode>
Z1998104358

> <CompoundSMILES>
CN(C)C(=O)N1CCOCC21CCOC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.2552    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -0.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15  2  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0167

> <CompoundCode>
Z416877194

> <CompoundSMILES>
CC1=NOC(CN2CCC(CO)CC2)=N1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.9383   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    0.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0168

> <CompoundCode>
Z2467208649

> <CompoundSMILES>
CC(C)NC1=NC=2C=CC=CC2N1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.94

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.6810    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0169

> <CompoundCode>
Z30272045

> <CompoundSMILES>
CNC(=O)C=1C=CC(CS(=O)(=O)C)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9664    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0170

> <CompoundCode>
Z805551440

> <CompoundSMILES>
CN(C)S(=O)(=O)C=1C=NNC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - loop broken

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.0756    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    0.2080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.9562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0171

> <CompoundCode>
Z45705015

> <CompoundSMILES>
CS(=O)(=O)NCCC=1C=CC(F)=CC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7702   -2.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    0.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0172

> <CompoundCode>
Z56785490

> <CompoundSMILES>
NC=1C=CC=CC1N2CCOCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.3502   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.3023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  2  0  0  0  0
 13  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0173

> <CompoundCode>
Z48852953

> <CompoundSMILES>
CC1=CSC(NCC2CCCO2)=N1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3159    1.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612    0.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -1.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0174

> <CompoundCode>
Z56813508

> <CompoundSMILES>
O=C(CC#N)NC1CCCCC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.0583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0175

> <CompoundCode>
Z2027049478

> <CompoundSMILES>
C1=CSC(=N1)C2=NN=CN2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1741   -3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -1.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.9096    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    2.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0176

> <CompoundCode>
Z955369596

> <CompoundSMILES>
COC=1C=CC(Br)=CC1CNC(=O)C

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0659   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -0.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0178

> <CompoundCode>
Z2327226104

> <CompoundSMILES>
CC=1C=CC=CC1N2C=C(N=N2)C(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -6.6879   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.4419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0179

> <CompoundCode>
Z30857828

> <CompoundSMILES>
CC(=O)NCCC=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8308   -3.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    0.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -0.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0180

> <CompoundCode>
Z235361235

> <CompoundSMILES>
OCC=1C=CC=CC1N2CCOCC2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.0847   -2.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    0.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -0.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.3440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0181

> <CompoundCode>
Z363993198

> <CompoundSMILES>
NC=1N=CC=C(N1)C=2C=CC(Cl)=CC2

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.6046   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.3365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  3  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0182

> <CompoundCode>
Z57792053

> <CompoundSMILES>
CCC1=NC(=NO1)C=2C=CC(Cl)=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.6260   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577   -0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.9563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -1.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0183

> <CompoundCode>
Z64450924

> <CompoundSMILES>
CCOC(=O)NC=1SC=CC1C(=O)N

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.0558    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    0.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0184

> <CompoundCode>
Z2293643386

> <CompoundSMILES>
CC(=O)N1CCCC(O)(C1)C(=O)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.4344    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0185

> <CompoundCode>
Z68639747

> <CompoundSMILES>
CCN1C(NC(=O)C)=NC=2C=CC=CC12

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.7619   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -1.4087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0186

> <CompoundCode>
Z31697001

> <CompoundSMILES>
CCOC(=O)NC=1C=CC=C(Cl)C1

> <MountingResult>
OK: Phase Separation:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.4844    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    0.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0187

> <CompoundCode>
Z31721097

> <CompoundSMILES>
CCOC(=O)N1CCOCC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - unknown

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7743   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    2.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -1.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.8914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0188

> <CompoundCode>
Z1546887028

> <CompoundSMILES>
CC(CO)N(C)C=1N=CC(Cl)=CN1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.54

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.0663   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0189

> <CompoundCode>
Z2856434905

> <CompoundSMILES>
CN1CCC[C@@H]1CO

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8600   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0190

> <CompoundCode>
Z168883358

> <CompoundSMILES>
CC(=O)N1CCCNCC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.3259   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0191

> <CompoundCode>
Z135439900

> <CompoundSMILES>
CCN(CC)C(=O)C1=CC(C)=NO1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -5.6110    1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -0.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3  8  1  0  0  0  0
 17  9  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0192

> <CompoundCode>
Z235449082

> <CompoundSMILES>
OCC=1C=CC(=CC1)N2C=NC=3C=CC=CC23

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.1646    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -2.5129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    0.1319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0193

> <CompoundCode>
Z54628157

> <CompoundSMILES>
CNC=1N=CC(=CC1Cl)C(F)(F)F

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.9068   -0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    1.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0196

> <CompoundCode>
Z212851096

> <CompoundSMILES>
CC1CN(CCO1)C(=O)C=2C=NC=CN2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9561   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -1.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0197

> <CompoundCode>
Z1212984951

> <CompoundSMILES>
CNC1CCCN(C1=O)C=2C=CC=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.2678   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5  2  1  0  0  0  0
  7 12  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0198

> <CompoundCode>
Z1741964527

> <CompoundSMILES>
OC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.5102   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -2.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 18  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0199

> <CompoundCode>
Z274555794

> <CompoundSMILES>
CC(=O)C=1C=CC=C(NC(=O)N2CCOCC2)C1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.2089    1.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0200

> <CompoundCode>
Z53115945

> <CompoundSMILES>
OC(=O)CCN1CCCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -4.0444    0.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0201

> <CompoundCode>
Z2856434843

> <CompoundSMILES>
OCCN1CCOCC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.7048   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0202

> <CompoundCode>
Z2856434815

> <CompoundSMILES>
CN(C)CC=1C=CC(C#N)=CC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.48

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 15  0  0  0  0  0  0  0  0999 V2000
    4.7934    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -1.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    1.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0203

> <CompoundCode>
Z2177153697

> <CompoundSMILES>
C1CC1C2=NOC(=N2)C3CCNC3

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.5711   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0204

> <CompoundCode>
Z1954800564

> <CompoundSMILES>
COC=1C=CC=2SC(N)=NC2C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.0596   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -1.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    1.5636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0205

> <CompoundCode>
Z1918536193

> <CompoundSMILES>
CN1C=C(OC=2N=CN=CC2Cl)C=N1

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9806   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    1.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.5435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0206

> <CompoundCode>
Z45515569

> <CompoundSMILES>
CN(CCC#N)S(=O)(=O)C=1C=CC(C)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.8444    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -1.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -1.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0207

> <CompoundCode>
Z57475877

> <CompoundSMILES>
CCCC(=O)NC=1N=NN(CC)N1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.3364   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0208

> <CompoundCode>
Z52314092

> <CompoundSMILES>
CC(=O)NCCC=1C=CC=CC1C

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.23

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.7841   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -2.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0209

> <CompoundCode>
Z1267773566

> <CompoundSMILES>
CC(C)C(N)C1=NC(C)=NO1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.0771    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.6337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10  5  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0210

> <CompoundCode>
Z287148438

> <CompoundSMILES>
OC(=O)CN1CCC(CC1)C=2C=CC=CC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.1773   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0211

> <CompoundCode>
Z752989138

> <CompoundSMILES>
CCN(CCO)C=1C=CC(N)=CC1

> <MountingResult>
OK: Precipitated:Coloured

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.33

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.2771   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.9642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.9642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0212

> <CompoundCode>
Z1526748660

> <CompoundSMILES>
NC(=O)C1CCC(F)(F)CC1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.4

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.8971    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    2.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0213

> <CompoundCode>
Z102895082

> <CompoundSMILES>
COC=1C=CC=2C=NNC(=O)C2C1OC

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.28

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.6264   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0214

> <CompoundCode>
Z364368134

> <CompoundSMILES>
CC(=O)NC=1C=CC=C(C(=O)O)C1C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.1563    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0215

> <CompoundCode>
Z165170770

> <CompoundSMILES>
CNC(=O)C=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3067   -1.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0216

> <CompoundCode>
Z1562205518

> <CompoundSMILES>
NC(=O)C=1C=NN(CCO)C1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.7418   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    0.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    0.3884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -2.0973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0218

> <CompoundCode>
Z1639162606

> <CompoundSMILES>
CNS(=O)(=O)C=1C=CC=C(C)C1F

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.59

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.6443   -2.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    0.0940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    1.6103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -1.3895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0219

> <CompoundCode>
Z56792776

> <CompoundSMILES>
NC=1C=C(C=CC1N2CCCCC2)C(F)(F)F

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9436    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    1.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    1.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0220

> <CompoundCode>
Z2377835233

> <CompoundSMILES>
CN1C=C(C(=O)N)C(=N1)C2CCCNC2

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.7893    1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    1.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0221

> <CompoundCode>
Z381729066

> <CompoundSMILES>
CC(C)NC(=O)C=1C=CNN1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.7004   -1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -1.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -2.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    3.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    3.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0222

> <CompoundCode>
Z33486130

> <CompoundSMILES>
CC(=O)NC1=CC(=CC(=C1)C(=O)N)C(=O)N

> <MountingResult>
OK: Precipitated:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.9194    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0223

> <CompoundCode>
Z2856434937

> <CompoundSMILES>
CC(=O)C=1C=CC(OCC(=O)O)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.6594    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0224

> <CompoundCode>
Z2092370954

> <CompoundSMILES>
CCN(C)C(=O)C=1C=CC=C(N)C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -5.1341    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0225

> <CompoundCode>
Z1891773476

> <CompoundSMILES>
CNCC1COC=2C=CC=CC2O1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.92

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.8146   -2.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.0409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -0.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -0.7998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -2.3805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0226

> <CompoundCode>
Z291279160

> <CompoundSMILES>
NC(=S)NC=1C=CC=CC1OC(F)(F)F

> <MountingResult>
OK: Crystalline:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.0771    0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 10  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0227

> <CompoundCode>
Z198195774

> <CompoundSMILES>
NC(=O)NC=1C=CC(=CC1)C=2C=CC=CC2

> <MountingResult>
OK: Precipitated:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9967   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -0.8825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0228

> <CompoundCode>
Z235361315

> <CompoundSMILES>
CCC(=O)NC=1C=CC=C(N)C1C

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.16

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.0584    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -0.4773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -1.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0229

> <CompoundCode>
Z1003207278

> <CompoundSMILES>
CNS(=O)(=O)CC1CCCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.6506   -0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    1.4730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -0.9820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860    1.1339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.1339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0230

> <CompoundCode>
Z1741960769

> <CompoundSMILES>
NC(=S)NC=1C=CC(OC(F)(F)F)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.71

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.9568   -0.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -0.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0231

> <CompoundCode>
Z2856434767

> <CompoundSMILES>
N#CCCN1CCOCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.6

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.2065    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0232

> <CompoundCode>
Z293079056

> <CompoundSMILES>
CCOC(=O)C=1C=COC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.6788    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -1.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -1.5480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0233

> <CompoundCode>
Z1250132544

> <CompoundSMILES>
CC(O)COC=1C=CC=C(F)C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.5817   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0234

> <CompoundCode>
Z1263811695

> <CompoundSMILES>
CC1COCCN1CCN

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0159   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -1.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -1.3241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    2.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0235

> <CompoundCode>
Z1273312142

> <CompoundSMILES>
CCOC=1C(F)=CC=CC1C(=O)N(C)C

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.4189   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    0.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0236

> <CompoundCode>
Z198195770

> <CompoundSMILES>
CC(=O)NC=1C=CC=C(NC(=O)N)C1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.1076    0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0237

> <CompoundCode>
Z1992316287

> <CompoundSMILES>
CCNC=1N=CC=CC1C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8925    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.1391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0238

> <CompoundCode>
Z1667545918

> <CompoundSMILES>
CC(=O)NCC1=CN=CS1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.9006   -0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    1.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -1.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0239

> <CompoundCode>
Z111666026

> <CompoundSMILES>
O=C1NC=C(NCC=2C=CC=CC2)C(=O)N1

> <MountingResult>
OK: Clear:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.05

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.9552    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    1.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0240

> <CompoundCode>
Z1354416068

> <CompoundSMILES>
CC(=O)N1CC=2C=CC(N)=CC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.36

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.0813    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.7428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -2.6802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0241

> <CompoundCode>
Z100642432

> <CompoundSMILES>
CN(C)C(=O)C=1C=CC(F)=CC1Br

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.7499   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0242

> <CompoundCode>
Z335451386

> <CompoundSMILES>
COC=1C=CC=C(C1)C(N)CC(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.1084    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -1.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  4  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0243

> <CompoundCode>
Z2442288995

> <CompoundSMILES>
CC(N)C1=NC(CC=2C=CC=CC2)=NO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.3364   -1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.9647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6  2  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0244

> <CompoundCode>
Z56347187

> <CompoundSMILES>
N(C1=NN=CS1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.38

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.9063   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    1.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.0137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0245

> <CompoundCode>
Z364321922

> <CompoundSMILES>
CC(=O)NC=1C=CC(F)=C(C1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.6422    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.0957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0246

> <CompoundCode>
Z30820160

> <CompoundSMILES>
CCC(=O)NC1=NC(C)=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.4240    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -0.4867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -2.4553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0247

> <CompoundCode>
Z53825177

> <CompoundSMILES>
CCS(=O)(=O)NC=1C=CC=CC1F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.1534   -2.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    1.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.0167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2  7  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0248

> <CompoundCode>
Z1262398388

> <CompoundSMILES>
NC=1N=CN=CC1C=2C=CC(Cl)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7082   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
  2 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0249

> <CompoundCode>
Z274553586

> <CompoundSMILES>
CC=1N=C(C)N(CCC(=O)O)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.3264    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    0.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0250

> <CompoundCode>
Z1741975423

> <CompoundSMILES>
CC1=CN=C(S1)N2CCNCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.1553   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.1255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -1.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -2.3239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0251

> <CompoundCode>
Z1703168683

> <CompoundSMILES>
CC=1C=CC(CS(=O)(=O)N)=CC1F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.29

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.6050   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776    0.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    2.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0252

> <CompoundCode>
Z57446103

> <CompoundSMILES>
CCCN1N=NN=C1NC(=O)C2=CC=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.9525   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -0.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0253

> <CompoundCode>
Z274555566

> <CompoundSMILES>
CC(=O)NC=1C=CC(OC(=O)N2CCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.2806    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    0.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.4915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0254

> <CompoundCode>
Z763030030

> <CompoundSMILES>
CNS(=O)(=O)CC=1C=C(C)ON1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.0998   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -1.5254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0255

> <CompoundCode>
Z319891284

> <CompoundSMILES>
CC1=CC(=NO1)C2CCCN2S(=O)(=O)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.2230   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0256

> <CompoundCode>
Z1134990241

> <CompoundSMILES>
CC1=NC(CN2C=CC(C)=CC2=O)=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.3791   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.4390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0257

> <CompoundCode>
Z2856434770

> <CompoundSMILES>
CNCC=1C=CC=C(Cl)C1

> <MountingResult>
OK: No comment:Melted

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.6805   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    0.3679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0258

> <CompoundCode>
Z216450634

> <CompoundSMILES>
CN(C1CCCCCC1)S(=O)(=O)C

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4071   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -1.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    0.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0259

> <CompoundCode>
Z1688504114

> <CompoundSMILES>
CC1=NN(C)C(C)=C1NC(=O)CC#N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.0293   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    3.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    0.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -2.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0260

> <CompoundCode>
Z32400357

> <CompoundSMILES>
CC=1C=CC=C(C1)C(=O)N2CCC(CC2)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.6031   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    1.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0261

> <CompoundCode>
Z1203252645

> <CompoundSMILES>
CN(C(=O)C)C=1C=CC=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.4075   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0262

> <CompoundCode>
Z31504642

> <CompoundSMILES>
COCC(=O)NC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -7.4468   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -0.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.3127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  7  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0263

> <CompoundCode>
Z62645406

> <CompoundSMILES>
COCC(=O)NC1=NC(=CS1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.3947   -2.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -0.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    1.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  3  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0264

> <CompoundCode>
Z741055844

> <CompoundSMILES>
O=C(N1CCOCC1)C2=CSN=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.3268    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -0.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  4  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0265

> <CompoundCode>
Z2065616520

> <CompoundSMILES>
CCNC1CCN(CC1)C=2C=CN=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9436    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    1.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0266

> <CompoundCode>
Z815264062

> <CompoundSMILES>
CN1C=C(C(=O)O)C(=N1)C=2C=CN=CC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0983   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0267

> <CompoundCode>
Z1955122823

> <CompoundSMILES>
COC=1C=CC=NC1C#N

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0268

> <CompoundCode>
Z270979606

> <CompoundSMILES>
CC(C)(C(=O)N)C=1C=CC=CC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - unknown

> <DataProcessingResolutionHigh>
1.31

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.0654   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0269

> <CompoundCode>
Z1874937335

> <CompoundSMILES>
CN(C)C(=O)C1(CC1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.12

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8925    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0270

> <CompoundCode>
Z1203191681

> <CompoundSMILES>
CC(=O)NCC1=NC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.3184    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411    0.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15  6  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0271

> <CompoundCode>
Z2856434895

> <CompoundSMILES>
CN(C)CCN1C(=O)C=2C=CC=CC2C1=O

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9723   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0272

> <CompoundCode>
Z1551688335

> <CompoundSMILES>
CC(O)C(=O)NCC=1C=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.2318   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0273

> <CompoundCode>
Z272156568

> <CompoundSMILES>
CCOC=1N=CC=CC1C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.58

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.5046   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -2.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -0.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0274

> <CompoundCode>
Z359352902

> <CompoundSMILES>
CN(C)CC1=CC=C(O1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.2245    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    1.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0275

> <CompoundCode>
Z210803634

> <CompoundSMILES>
CCOC=1C=CC(=CC1)C(C)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6864   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    2.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  7  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0276

> <CompoundCode>
Z56923284

> <CompoundSMILES>
NC=1C=CC(=CC1)S(=O)(=O)NC=2C=CC=CC2

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0983   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -0.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0277

> <CompoundCode>
Z1896597864

> <CompoundSMILES>
CNC=1N=CC=NC1C#N

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.1950    0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -2.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0278

> <CompoundCode>
Z438067480

> <CompoundSMILES>
CCC(=O)NCC1=NN=C2CCCCN12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.6929   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  6  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0279

> <CompoundCode>
Z384468096

> <CompoundSMILES>
CC(=O)NCC1(CCOCC1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.4260    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    1.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.6523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  8  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0280

> <CompoundCode>
Z48847639

> <CompoundSMILES>
CCC=1C=CC(=CC1)C=2N=C(N)SC2C

> <MountingResult>
OK: Precipitated:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.1904    0.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    0.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0281

> <CompoundCode>
Z58982727

> <CompoundSMILES>
NNC(=O)C=1C=CC(OCC=2C=CC=CC2)=CC1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8192   -0.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -1.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    1.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0282

> <CompoundCode>
Z57282999

> <CompoundSMILES>
O=C1NC=C(N2CCOCC2)C(=O)N1

> <MountingResult>
OK: Bad Dispense:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.8274   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3  8  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0283

> <CompoundCode>
Z2574937229

> <CompoundSMILES>
COC=1C=CC(=CC1)C(N)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9384   -1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0284

> <CompoundCode>
Z57283017

> <CompoundSMILES>
OC=1N=CC(NC2CCCCC2)=C(O)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.2940    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    1.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    2.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.6121    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  1  18  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0285

> <CompoundCode>
Z2856434892

> <CompoundSMILES>
CN1C=CC(=N1)C(=O)NC=2C=CC=C(C2)C(=O)[O-]

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.3750   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0286

> <CompoundCode>
Z1324080698

> <CompoundSMILES>
CC=1C=C(F)C=C(C1)S(=O)(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5898   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -0.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0287

> <CompoundCode>
Z1362754425

> <CompoundSMILES>
CC(O)CN1C=CN=C1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.7116    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  2  0  0  0  0
 15  2  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0288

> <CompoundCode>
Z2442269480

> <CompoundSMILES>
CC1=NOC(CC(N)C=2C=CC=CC2)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3409   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0289

> <CompoundCode>
Z1250132788

> <CompoundSMILES>
CCC(NC)C=1C=CN=CC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.5719   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0290

> <CompoundCode>
Z1603775714

> <CompoundSMILES>
CNCC=1C=CC=C(OC)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.2596   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.7597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0291

> <CompoundCode>
Z2017168803

> <CompoundSMILES>
C[C@@H](CO)N(C)C=1N=CC=CC1F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.24

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.0686   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6264    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  2  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0292

> <CompoundCode>
Z419884046

> <CompoundSMILES>
CC1CCN(CC1)C(=O)CCCC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8352   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -0.4334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0293

> <CompoundCode>
Z1713595338

> <CompoundSMILES>
CS(=O)(=O)N1CCC[C@@H]1CN

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.1551   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  2  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0294

> <CompoundCode>
Z28870646

> <CompoundSMILES>
CC1CCC=2C=CC=CC2N1C(=O)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.7357    1.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -0.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0295

> <CompoundCode>
Z57627041

> <CompoundSMILES>
NC(=O)C1CCN(CC1)C(=O)CC#N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.5585   -3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -1.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0296

> <CompoundCode>
Z1359419878

> <CompoundSMILES>
COC=1C=CC=CC1C2=NN=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.2169   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0297

> <CompoundCode>
Z50145861

> <CompoundSMILES>
CC1=NN(C(=O)C1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.8254    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    1.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -2.3200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0298

> <CompoundCode>
Z1343633025

> <CompoundSMILES>
CC=1C=CC(C(=O)N)=C(F)C1

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.4974    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -0.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0299

> <CompoundCode>
Z85934875

> <CompoundSMILES>
CNC(=O)CN1CCNCC1

> <MountingResult>
OK: No comment:Jelly

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.6183   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    1.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    2.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0300

> <CompoundCode>
Z1259155959

> <CompoundSMILES>
CC=1NNC(=O)C1CCO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.43

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.6245   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    2.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4  9  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0301

> <CompoundCode>
Z111782404

> <CompoundSMILES>
CC(OC=1C=CC(=CC1)C=2C=CC=CC2)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.5318   -0.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    2.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -0.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    1.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0302

> <CompoundCode>
Z1324853681

> <CompoundSMILES>
NC(=O)C1CCCN2C=CN=C12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.8177    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0303

> <CompoundCode>
Z2856434814

> <CompoundSMILES>
CCN(CC)C=1C=CC=C(O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.54

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.8725   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    2.1187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0304

> <CompoundCode>
Z26968795

> <CompoundSMILES>
COC=1C=C(NC(=O)C)C(OC)=CC1Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3450    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    1.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -1.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6  3  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0306

> <CompoundCode>
Z1349163663

> <CompoundSMILES>
CN(C1CCC1)C=2C=CC(=NN2)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.3914   -3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 10  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0307

> <CompoundCode>
Z26365442

> <CompoundSMILES>
CC(=O)NC=1C=CC=CC1OCC=2C=CC=CC2

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.1509   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    0.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0308

> <CompoundCode>
Z228585842

> <CompoundSMILES>
CN1CCN(CC1)C(=O)CO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  6  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0309

> <CompoundCode>
Z384361454

> <CompoundSMILES>
CC=1C=C(ON1)C(=O)NCC2CCOC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
   -3.0851    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0310

> <CompoundCode>
Z54628578

> <CompoundSMILES>
CNC=1N=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.8190   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -0.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0311

> <CompoundCode>
Z2434225559

> <CompoundSMILES>
NC(=O)C=1C=CC=2NCCC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.9612   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -0.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    2.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -3.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    1.6547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0312

> <CompoundCode>
Z85895198

> <CompoundSMILES>
CN(CC(=O)O)C(=O)C=1C=CC(F)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.39

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -5.4266   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    1.9991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -0.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    1.9413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0313

> <CompoundCode>
Z55009317

> <CompoundSMILES>
CC(C)(C)NC(=O)CN1C=CC(=N1)C(F)(F)F

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.7466   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.9380    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0314

> <CompoundCode>
Z1551999220

> <CompoundSMILES>
CC(CC=1C=CC(Br)=CC1)C(=O)N

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8947   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -0.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0315

> <CompoundCode>
Z239136710

> <CompoundSMILES>
CC(=O)NC1=CC(C)=NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.9883   -0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136    0.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0316

> <CompoundCode>
Z274554872

> <CompoundSMILES>
OC=1C=CC(NC(=O)N2CCOCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9797    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0317

> <CompoundCode>
Z33452106

> <CompoundSMILES>
CCC(=O)NC=1C=CC(C)=CC1O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.3720    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -1.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.5952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.7150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.2065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0318

> <CompoundCode>
Z1622626423

> <CompoundSMILES>
CC(N)C(=O)NC1=CC(=NN1)C(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.8565   -3.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    1.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.7823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0319

> <CompoundCode>
Z27797417

> <CompoundSMILES>
COC=1C=CC=CC1NC(=O)C2=CC=C(C)S2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.9769    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0320

> <CompoundCode>
Z1437171658

> <CompoundSMILES>
CNC(C)C=1C=NN(C)C1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.7977    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0321

> <CompoundCode>
Z1636723439

> <CompoundSMILES>
CNC(=O)C1CNCCO1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8925    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0322

> <CompoundCode>
Z1613492358

> <CompoundSMILES>
CC(O)CCN1C=CC=N1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.3364   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.0433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0323

> <CompoundCode>
Z812517112

> <CompoundSMILES>
C(N1CCNCC1)C2=CSC=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.6608   -2.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -1.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0324

> <CompoundCode>
Z19735981

> <CompoundSMILES>
O=C(COC=1C=CC=CC1)N2CCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.4288    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    0.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0325

> <CompoundCode>
Z733898630

> <CompoundSMILES>
CC(C)NC(=O)C=1C=C(C)N(C)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.2734   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    0.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9  1  1  0  0  0  0
  3  8  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0326

> <CompoundCode>
Z2204875953

> <CompoundSMILES>
C1OC=2C=CC(=CC2O1)C=3C=CNN3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.8464    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    0.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.5324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4  9  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0327

> <CompoundCode>
Z86416893

> <CompoundSMILES>
CC(C)C=1C=CC(=CC1)C(=O)NC2=NN=CS2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.6414   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -0.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    1.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0328

> <CompoundCode>
Z32968340

> <CompoundSMILES>
CC1CCCCN1C(=O)C=2C=NC=CN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.38

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7284    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    1.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -2.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0329

> <CompoundCode>
Z1891772663

> <CompoundSMILES>
CC(=O)NC(C1CCOCC1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.4924   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    2.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0330

> <CompoundCode>
Z2734782702

> <CompoundSMILES>
COC=1C=C(C=C(OC)C1OC)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.8123   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0331

> <CompoundCode>
Z1815155460

> <CompoundSMILES>
CC(=O)NC=1C=CC=NC1C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.33

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.2650    1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    1.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -0.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0332

> <CompoundCode>
Z45656995

> <CompoundSMILES>
CS(=O)(=O)NC=1C=CC(=CC1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.3517   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    1.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0333

> <CompoundCode>
Z2446040567

> <CompoundSMILES>
CC(C)C1=NC=CN1CC(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.9882   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    1.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -1.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7  3  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0334

> <CompoundCode>
Z1530301542

> <CompoundSMILES>
CCC1=CSC(=N1)C2=CNC=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.8863    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.9690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0335

> <CompoundCode>
Z1730522163

> <CompoundSMILES>
CC1CN(C(=O)C)C=2C=CC=C(F)C2O1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.5260   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -0.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.2825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0337

> <CompoundCode>
Z1904249627

> <CompoundSMILES>
CNC(=O)C1CCCC=2SC(C)=NC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.5028    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0338

> <CompoundCode>
Z44590919

> <CompoundSMILES>
CCNC(=O)N1CCN(CC1)C(=O)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.56

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.6814   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0339

> <CompoundCode>
Z2856434918

> <CompoundSMILES>
CCOC=1C=CC(CC(=O)O)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.4409   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  4  1  0  0  0  0
 15  6  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0340

> <CompoundCode>
Z2017861827

> <CompoundSMILES>
CC(=O)N1C[C@H]2CC[C@H]1C=3C=CC=CC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.2209   -0.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    1.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10  5  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0341

> <CompoundCode>
Z2856434793

> <CompoundSMILES>
NC(=O)CN1CCN(CC1)C(=O)C2=CC=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.1862    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    2.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0342

> <CompoundCode>
Z2301438417

> <CompoundSMILES>
CC1=NN(C)C=2C(O)=NN=CC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1713   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    0.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0343

> <CompoundCode>
Z287484230

> <CompoundSMILES>
CC1=NN(C)C(C)=C1CC(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.4631    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4  8  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0344

> <CompoundCode>
Z102768020

> <CompoundSMILES>
CNCC=1C=NN(C1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3435   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    0.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    0.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  2  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0345

> <CompoundCode>
Z2856434903

> <CompoundSMILES>
CN1CCN(CC1)C=2C=CC(NC(=O)C)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.54

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.5833    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0346

> <CompoundCode>
Z1429867185

> <CompoundSMILES>
COC=1C=CC=C2NC=CC12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.0162    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0347

> <CompoundCode>
Z1238477790

> <CompoundSMILES>
CC(NC(=O)C1CCCC1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7435   -2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -1.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9  4  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0348

> <CompoundCode>
Z2856434896

> <CompoundSMILES>
CN(CC1=CC=C(C)O1)CC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.6023   -2.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    1.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0349

> <CompoundCode>
Z2735692823

> <CompoundSMILES>
ClC=1C=CC=C(NC(=O)CN2CCCC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.7224   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0351

> <CompoundCode>
Z2064898339

> <CompoundSMILES>
CC=1C=CC(CC(=O)NC[C@@H]2CCCO2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.1604   -2.4243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0352

> <CompoundCode>
Z19735192

> <CompoundSMILES>
FC=1C=CC=C(NC(=O)COC=2C=CC=CC2)C1

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.5405   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -0.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -1.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0353

> <CompoundCode>
Z373768900

> <CompoundSMILES>
CCN1C=C(NC(=O)C2CCC2)C=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.1970    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0355

> <CompoundCode>
Z287256168

> <CompoundSMILES>
CC(NC(=O)C=1C=CC=C(C)N1)C2CC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.55

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.1214    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    1.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15  2  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0356

> <CompoundCode>
Z466628048

> <CompoundSMILES>
CC1=CSC(CNC(=O)C=2C=CNN2)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.3418    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124    0.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    2.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7  2  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0357

> <CompoundCode>
Z69092635

> <CompoundSMILES>
CC1=NOC(C)=C1C(=O)NCCC2=CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.0116    0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    0.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11  3  1  0  0  0  0
  5 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0358

> <CompoundCode>
Z57299526

> <CompoundSMILES>
C(NC1=NC=2C=CC=CC2N1)C3=CC=CO3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.3524   -3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.2648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    0.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0359

> <CompoundCode>
Z89385775

> <CompoundSMILES>
CCC=1C=CC=CC1NC(=O)C=2SN=NC2C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.6733   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    1.1197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0360

> <CompoundCode>
Z2856434816

> <CompoundSMILES>
C(NCC=1C=CN=CC1)C2=CC=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.29

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.6558   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0361

> <CompoundCode>
Z71580604

> <CompoundSMILES>
CC=1C=CC(NC(=O)C2CCCO2)=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.39

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.0966   -1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -1.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.8800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0362

> <CompoundCode>
Z2064107709

> <CompoundSMILES>
O=C(NC1=NC=CS1)[C@@H]2C[C@H]2C=3C=CC=CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.4010   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -0.6032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
  6 16  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0363

> <CompoundCode>
Z27678561

> <CompoundSMILES>
COC=1C=CC=2N=C(NC(=O)C3CC3)SC2C1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.5926    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.5299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    0.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7  3  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0364

> <CompoundCode>
Z804566442

> <CompoundSMILES>
CCC1=CC=C(S1)C(=O)NCC=2C=NN(C)C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.3998    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    0.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0365

> <CompoundCode>
Z2856434916

> <CompoundSMILES>
CC(=O)C=1C=CC(NC(=O)CN2CCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.8583   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -1.4474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0366

> <CompoundCode>
Z28429411

> <CompoundSMILES>
CC=1C=CC(CNC(=O)CC2=CC=CS2)=CC1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.0425    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -1.4319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -1.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  2  0  0  0  0
 17  2  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0367

> <CompoundCode>
Z44602971

> <CompoundSMILES>
CC1=CSC(NC(=O)NC=2C=CC=C(C)C2)=N1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.48

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.0418   -2.4311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -0.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0368

> <CompoundCode>
Z86622311

> <CompoundSMILES>
ClC=1C=CC=C(C1)C(=O)NC=2C=CON2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.89

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.8697   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.9550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3  8  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0369

> <CompoundCode>
Z28290384

> <CompoundSMILES>
COC=1C=CC=C(C1)C(=O)NC=2C=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.6835   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0370

> <CompoundCode>
Z369042042

> <CompoundSMILES>
CC1COCCN1CC=2C=CC=CC2F

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.9259    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    0.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    0.4649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0371

> <CompoundCode>
Z57328997

> <CompoundSMILES>
COC=1C=CC(NCC=2C=CC(F)=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.6824   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0372

> <CompoundCode>
Z2856434857

> <CompoundSMILES>
OC=1C=CC=C(CN2CCSCC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.05

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.5046    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  4  9  1  0  0  0  0
 10 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0373

> <CompoundCode>
Z296054478

> <CompoundSMILES>
O=C(NC=1C=CC=NC1)C=2C=NN3C=CC=NC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.0885    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -0.4577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    1.5364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  3  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0374

> <CompoundCode>
Z1203107138

> <CompoundSMILES>
CCN1C=C(C=N1)C(=O)NCC=2C=CC(F)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.1517    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8  3  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0375

> <CompoundCode>
Z2856434866

> <CompoundSMILES>
CCC1CCC(CC1)NC[C@H]2CCCO2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.0837   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0377

> <CompoundCode>
Z2856434912

> <CompoundSMILES>
CC1CCN(CC2=CNC=3C=CC=CC23)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.6347    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    0.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10  5  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0378

> <CompoundCode>
Z1217741507

> <CompoundSMILES>
CC(C)(C)C1CCN(CC1)C(=O)C=2C=CC=CC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.9122   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2  7  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0379

> <CompoundCode>
Z19733979

> <CompoundSMILES>
CC=1C=CC=CC1OCC(=O)NC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.0465    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10  6  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0380

> <CompoundCode>
Z2472938267

> <CompoundSMILES>
O=C(NCCN1CCCC1=O)NC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1813   -1.2976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0381

> <CompoundCode>
Z203581214

> <CompoundSMILES>
ClC=1C=CC(CC(=O)NC=2N=CC=CN2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.9134   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0382

> <CompoundCode>
Z295848548

> <CompoundSMILES>
C(N1CCOCC1)C2=NC(=NO2)C3CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.5538    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -1.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 16  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0383

> <CompoundCode>
Z2856434812

> <CompoundSMILES>
OC=1C=CC(CN2CCC=3C=CC=CC3C2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.6963    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    0.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0384

> <CompoundCode>
Z1401333862

> <CompoundSMILES>
CN1C=CC(NCC=2C=CC=CC2)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0385

> <CompoundCode>
Z1881545321

> <CompoundSMILES>
CC1=CC(=NS1)C(=O)NCC2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.4484   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    0.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.4953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0386

> <CompoundCode>
Z2856434929

> <CompoundSMILES>
CC=1C=CC(CN2CCS(=O)(=O)CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.1709   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2  6  2  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0388

> <CompoundCode>
Z240297434

> <CompoundSMILES>
CC=1C=C(ON1)C(=O)NC=2C=CN(C)N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.9331    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    2.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    1.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0389

> <CompoundCode>
Z275181224

> <CompoundSMILES>
CCN1C=C(CNC(=O)C=2C=CC=NC2)C=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -1.0951    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    1.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2  6  2  0  0  0  0
 17  8  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0391

> <CompoundCode>
Z2856434879

> <CompoundSMILES>
CC=1NC=NC1CN2CCC=3C=CC=CC3C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.0701   -1.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    2.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
  4 15  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0392

> <CompoundCode>
Z1416571195

> <CompoundSMILES>
NC(=O)C=1C=CN=C(NC2CC=CC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.44

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.5320    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  6  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0393

> <CompoundCode>
Z31217395

> <CompoundSMILES>
CCOC(=O)C1CCN(CC1)C=2C=NC=CN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.7507    2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    1.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.5696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0394

> <CompoundCode>
Z1171217421

> <CompoundSMILES>
CC1=NC=C(CN2CCNCC2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.6427    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  3  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0396

> <CompoundCode>
Z1675346324

> <CompoundSMILES>
CN(C1CC(O)C1)C=2C=C(C)N=C(C)N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.3264    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    0.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0399

> <CompoundCode>
Z1251207602

> <CompoundSMILES>
CC1=NN=C(S1)N2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.1517    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -0.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0400

> <CompoundCode>
Z2856434940

> <CompoundSMILES>
COC=1C=CC(CNC2CCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0623   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8  2  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0401

> <CompoundCode>
Z1694504496

> <CompoundSMILES>
CC1CN(C)CCC1NC=2C=NN(C)C2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.2242   -0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0402

> <CompoundCode>
Z730649594

> <CompoundSMILES>
OC=1C=CC(CCNC(=O)C=2C=CC=CN2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.24

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.8506    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.5252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17  4  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0403

> <CompoundCode>
Z52425517

> <CompoundSMILES>
CCCC1=NN=C(NC(=O)C=2C=CC=CN2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.35

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.9254    1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    2.4642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.0905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15  2  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0404

> <CompoundCode>
Z1983897532

> <CompoundSMILES>
CC1=NC=C(CNC=2C=NC=C(F)C2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0424   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6653   -1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0405

> <CompoundCode>
Z17497990

> <CompoundSMILES>
CC=1C=CC(OCC(=O)N2CCOCC2)=C(C)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.2584   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.4853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -1.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0406

> <CompoundCode>
Z275151340

> <CompoundSMILES>
CN1C=C(Cl)C(=N1)C(=O)NC2CCCC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -1.3199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0407

> <CompoundCode>
Z29692148

> <CompoundSMILES>
CC1=CC(=NO1)C(=O)NCC2=CC=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0705   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    0.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0408

> <CompoundCode>
Z396380540

> <CompoundSMILES>
CC1=C(C=NN1C)C(=O)NCC2CCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.7123   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    1.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0409

> <CompoundCode>
Z1152242726

> <CompoundSMILES>
COC=1C=CC(NC(=O)NC2=CC=CS2)=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.5551    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    0.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    1.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  3  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0410

> <CompoundCode>
Z2856434830

> <CompoundSMILES>
CCN1CCN(CC1)C(=O)NC2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.9453    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -1.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0412

> <CompoundCode>
Z28226359

> <CompoundSMILES>
COC(=O)C=1C=CC(NC(=O)C2CCCC2)=CC1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.7006   -1.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -0.3224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0413

> <CompoundCode>
Z2856434926

> <CompoundSMILES>
O=S1(=O)CCN(CC2=CC=CO2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.55

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.9553   -2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    1.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0414

> <CompoundCode>
Z31602870

> <CompoundSMILES>
O=C(COC=1C=CC=CC1)N2CCNC(=O)C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.9122   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -0.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2  7  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0415

> <CompoundCode>
Z53834613

> <CompoundSMILES>
CC=1C=CC=CC1OCC(=O)NC=2N=CC=CN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.1098   -2.2164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.3335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0416

> <CompoundCode>
Z86417414

> <CompoundSMILES>
FC=1C=CC=CC1C(=O)NC2=NN=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.8454   -1.2646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -1.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0417

> <CompoundCode>
Z2856434824

> <CompoundSMILES>
FC=1C=CC(CNC[C@H]2CCCO2)=CC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.7116    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15  2  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0418

> <CompoundCode>
Z73240835

> <CompoundSMILES>
CC1=CSC(NC(=O)C2CCOCC2)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.9830   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 17  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0419

> <CompoundCode>
Z2856434834

> <CompoundSMILES>
CC=1C=CC=C(NC(=O)CN2CCOCC2)C1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9766   -2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0420

> <CompoundCode>
Z1267881672

> <CompoundSMILES>
CC=1C=CC=C(NC(=O)[C@@H]2CCCN2)N1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.17

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.0222   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.4444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239   -1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0422

> <CompoundCode>
Z1545312521

> <CompoundSMILES>
CC=1C(Cl)=CC=CC1NC(=O)[C@@H]2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.1738    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -0.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2  6  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0423

> <CompoundCode>
Z136583524

> <CompoundSMILES>
CC=1OC=CC1C(=O)NC=2C=CN=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.9727   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0424

> <CompoundCode>
Z1505719304

> <CompoundSMILES>
CC(=O)NC=1C=CC(NC(=O)[C@H]2CC2(C)C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.29

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.0941   -0.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0427

> <CompoundCode>
Z69118333

> <CompoundSMILES>
OC=1C=CC(NC(=O)CCC=2C=CC=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8739   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    0.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.3565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0428

> <CompoundCode>
Z1827602749

> <CompoundSMILES>
CC1CCOC1C(=O)NC2=CN=NS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6576   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -0.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    2.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -2.4005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0429

> <CompoundCode>
Z1373445602

> <CompoundSMILES>
CN1CCN(CC1=O)C=2N=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.1672   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0430

> <CompoundCode>
Z2856434898

> <CompoundSMILES>
C(N1CCC(CC1)N2C=CC=C2)C=3C=CC=CC3

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.6782   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0431

> <CompoundCode>
Z27695365

> <CompoundSMILES>
CC(C)CC(=O)NCC=1C=CC=2OCOC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.39

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.4787   -3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -2.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  2  0  0  0  0
  3 18  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0432

> <CompoundCode>
Z2856434854

> <CompoundSMILES>
COC=1C=CC=C(CN2CCC(CC2)C(=O)N)C1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.0697   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    1.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0433

> <CompoundCode>
Z915492990

> <CompoundSMILES>
CN1N=CC=C1C(=O)NCC2=CC=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.1619   -1.3423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0435

> <CompoundCode>
Z2856434783

> <CompoundSMILES>
FC=1C=CC(CNCC=2C=CC=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.7820   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -2.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -0.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    4.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    0.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10  5  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0436

> <CompoundCode>
Z1614545742

> <CompoundSMILES>
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C2=CC=CO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.4933   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -0.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0437

> <CompoundCode>
Z57715447

> <CompoundSMILES>
C1CCC(CC1)C2=NC(=NO2)C=3C=CN=CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.7350   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -2.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.3366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.7841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.2142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  2  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0438

> <CompoundCode>
Z57111868

> <CompoundSMILES>
CC(=O)C=1C=CC=C(NC(=O)C(F)(F)F)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.3053   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0439

> <CompoundCode>
Z1478435544

> <CompoundSMILES>
CC=1C=NC=C(NCC=2C=CN=CC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.23

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.8843   -1.2224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0440

> <CompoundCode>
Z2856434942

> <CompoundSMILES>
FC=1C=CC(NC(=O)CN2CCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.6444   -2.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 11  6  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0441

> <CompoundCode>
Z32327641

> <CompoundSMILES>
O=C(C1CC1)N2CCN(CC2)C(=O)C3=CC=CO3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.2458    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    0.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.3434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0442

> <CompoundCode>
Z2856434826

> <CompoundSMILES>
CC(C)N1CCN(CC1)C(=O)C2=CC=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.6604   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.2834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0443

> <CompoundCode>
Z416341642

> <CompoundSMILES>
CC(C)N(C)S(=O)(=O)N1CCOC(C)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.8587   -0.7147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -2.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0444

> <CompoundCode>
Z26769872

> <CompoundSMILES>
FC=1C=CC(CCNC(=O)C2=CC=CO2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1560   -2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0445

> <CompoundCode>
Z57778470

> <CompoundSMILES>
CC=1C=CC=CC1CNC2=NN=NN2C

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.9224    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    1.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0446

> <CompoundCode>
Z18618496

> <CompoundSMILES>
COC(=O)CNC(=O)C1CCCCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1561   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    1.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    1.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0447

> <CompoundCode>
Z19750454

> <CompoundSMILES>
CC1=CC(NC(=O)CSC=2C=CC=CC2)=NO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.0352   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -1.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    1.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -1.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0448

> <CompoundCode>
Z321318226

> <CompoundSMILES>
COC=1C=CC(NC(=O)NC=2C=CN=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.4029    2.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0449

> <CompoundCode>
Z419995480

> <CompoundSMILES>
O=C(CCCC=1C=CC=CC1)N2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.5571   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0450

> <CompoundCode>
Z1103351268

> <CompoundSMILES>
CC(C)(O)CNC1CCOCC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 22 22  0  0  0  0  0  0  0  0999 V2000
   -5.1891   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16  5  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0451

> <CompoundCode>
Z2241115980

> <CompoundSMILES>
CS(=O)(=O)N1CCN(CC2=CC=CO2)CC1.OC(=O)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.8821   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -0.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0452

> <CompoundCode>
Z275179758

> <CompoundSMILES>
CN1C=C(CNC(=O)C2=CC=CO2)C=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.7224   -0.6279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    1.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0453

> <CompoundCode>
Z44584202

> <CompoundSMILES>
FC=1C=CC(NC(=O)NCC2=CC=CO2)=CC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -7.1970   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    1.2634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0454

> <CompoundCode>
Z44586802

> <CompoundSMILES>
CCOC=1C=CC(NC(=O)NC(C)(C)C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.39

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.1319   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0455

> <CompoundCode>
Z18839017

> <CompoundSMILES>
CCC=1C=CC(OCC(=O)N2CCCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.7379   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0456

> <CompoundCode>
Z437516460

> <CompoundSMILES>
CC=1C=CC(CNC(=O)C2CCC2)=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -6.4281    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    1.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0457

> <CompoundCode>
Z44567722

> <CompoundSMILES>
COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.9886   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    1.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0458

> <CompoundCode>
Z1929757385

> <CompoundSMILES>
CC1(C)CN(CC1O)C=2N=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.28

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.0802    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808   -0.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0459

> <CompoundCode>
Z1190787729

> <CompoundSMILES>
CC1=CC(=NO1)C(=O)NC=2C=CC=3NC=CC3C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0114   -1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0460

> <CompoundCode>
Z19735904

> <CompoundSMILES>
O=C(COC=1C=CC=CC1)NC2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.8465    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -0.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    0.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    1.4368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0461

> <CompoundCode>
Z1259335913

> <CompoundSMILES>
CC1=NC(CN2CCC(CN)CC2)=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -6.1301    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    1.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.2202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0462

> <CompoundCode>
Z2856434920

> <CompoundSMILES>
CCOC(=O)CN1CCS(=O)(=O)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.6

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.2039   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -1.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3  8  1  0  0  0  0
 18 10  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0463

> <CompoundCode>
Z57299529

> <CompoundSMILES>
C(CC=1C=CC=CC1)NC2=NC=3C=CC=CC3N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3936   -0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.4887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0465

> <CompoundCode>
Z56346825

> <CompoundSMILES>
OC=1C=CC(NC(=O)C=2C=CC(Cl)=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.45

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -6.0424    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -2.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    1.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0466

> <CompoundCode>
Z375990520

> <CompoundSMILES>
COC(=O)CNC(=O)C=1C=C(C)ON1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.5082    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    0.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0467

> <CompoundCode>
Z106307058

> <CompoundSMILES>
CC(C)N1CCN(CC1)C(=O)C(C)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.5100   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    1.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0468

> <CompoundCode>
Z169226638

> <CompoundSMILES>
CC(=O)NCCN1CCCCCC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.7616    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961    0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -0.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0469

> <CompoundCode>
Z57258487

> <CompoundSMILES>
CN(C)C=1C=CC(CNN2C=NN=C2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.9233   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -0.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    0.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    0.1312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    0.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0470

> <CompoundCode>
Z2444997446

> <CompoundSMILES>
CC1=NC(CN2C[C@@H](F)C[C@H]2CN)=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.85

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8  3  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0471

> <CompoundCode>
Z2466069494

> <CompoundSMILES>
CC(N1CCNCC1)C=2C=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5926   -2.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -2.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0472

> <CompoundCode>
Z91797745

> <CompoundSMILES>
NC(=O)C=1C=CC=CC1NC(=O)C=2C=CN=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6651   -2.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -0.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    2.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.4561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15  2  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0473

> <CompoundCode>
Z1899842917

> <CompoundSMILES>
CC1=NN(CC=2C(C)=NOC2C)C(=O)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.4952   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0474

> <CompoundCode>
Z27805986

> <CompoundSMILES>
FC=1C=CC(CC(=O)NC=2C=CC(F)=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.6604   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.2834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0475

> <CompoundCode>
Z431807512

> <CompoundSMILES>
CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.32

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.1483   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7  3  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0477

> <CompoundCode>
Z1827898537

> <CompoundSMILES>
C(NC1CCNC1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -6.7037   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0479

> <CompoundCode>
Z27653940

> <CompoundSMILES>
CC(C)CC(=O)NC=1C=CC(NC(=O)C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.6735    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    1.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    1.9812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3  8  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0480

> <CompoundCode>
Z28290321

> <CompoundSMILES>
COC=1C=CC(=CC1)C(=O)NC=2C=CC=CC2F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -6.3492    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    0.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -0.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0481

> <CompoundCode>
Z57614330

> <CompoundSMILES>
CCNC(=O)C=1C=CC(NS(=O)(=O)C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.8459    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    1.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0482

> <CompoundCode>
Z1262327505

> <CompoundSMILES>
C(NC=1C=CC=CN1)C2CCNC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9723   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0483

> <CompoundCode>
Z104584152

> <CompoundSMILES>
CN(C)C(=O)CNC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -5.9568   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -1.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    1.1644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0484

> <CompoundCode>
Z1593306637

> <CompoundSMILES>
CC[C@H](CO)NC(=O)NC=1C=CC(Cl)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.2415   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    1.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7  1  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0485

> <CompoundCode>
Z31244728

> <CompoundSMILES>
C1CCCC(CC1)NC=2N=CC=CN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -7.1325   -0.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 16  8  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0486

> <CompoundCode>
Z26333434

> <CompoundSMILES>
N#CC=1C=CC(CN2C=NC=3C=CC=CC23)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.1305    1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    0.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.1850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0487

> <CompoundCode>
Z30612387

> <CompoundSMILES>
O=C(NC=1C=CC(C#N)=CC1)C2=CC=CS2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.8768   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2  7  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0488

> <CompoundCode>
Z33452549

> <CompoundSMILES>
CC=1C=CC=C(C1)C(=O)NC=2C=CC(C)=CC2O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.0591    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -0.1041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6  2  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0489

> <CompoundCode>
Z2443429438

> <CompoundSMILES>
N[C@H]1CCN(C1)S(=O)(=O)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.33

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -6.6458   -0.4490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2  7  1  0  0  0  0
 13  8  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0490

> <CompoundCode>
Z30620520

> <CompoundSMILES>
FC=1C=CC(=CC1)N2CCN(CC2)C(=O)C3CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.24

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.9727    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -0.7660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  6  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0491

> <CompoundCode>
Z28429425

> <CompoundSMILES>
CC=1C=CSC1C(=O)NCC=2C=CC(C)=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.9021    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0492

> <CompoundCode>
Z31478129

> <CompoundSMILES>
CCOC(=O)NCC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.6887    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -3.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    2.9556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6  2  1  0  0  0  0
 15  9  1  0  0  0  0
M  ISO  2   2   1   5   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0493

> <CompoundCode>
Z2272040604

> <CompoundSMILES>
C[1C@@H]1CC[1C@@H](O1)C(=O)N2CCC=C(F)C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.6724    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9  4  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0494

> <CompoundCode>
Z2856434883

> <CompoundSMILES>
CC(=O)N1CCC(CC1)NCCC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.38

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -6.7695    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157    0.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424   -0.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -1.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -2.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18  2  1  0  0  0  0
 17  9  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0495

> <CompoundCode>
Z57292378

> <CompoundSMILES>
CN1N=NC(NC(=O)C2=CC=3C=CC=CC3O2)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.5439   -1.9043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    2.4055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0496

> <CompoundCode>
Z54226006

> <CompoundSMILES>
FC=1C=CC=C(F)C1C(=O)N2CCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.3466   -1.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2  7  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0497

> <CompoundCode>
Z68195082

> <CompoundSMILES>
OC=1C=CC=CC1NC(=O)COC=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.2202   -0.7507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0498

> <CompoundCode>
Z44609285

> <CompoundSMILES>
FC=1C=CC(CNC(=O)NC=2C=CC=CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0622   -2.0814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0500

> <CompoundCode>
Z1545196403

> <CompoundSMILES>
FC=1C=CC=CC1NCC=2C=CNN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.6724    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0501

> <CompoundCode>
Z2856434884

> <CompoundSMILES>
CC(=O)N1CCN(CCCC=2C=CC=CC2)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.1834    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0502

> <CompoundCode>
Z85525355

> <CompoundSMILES>
CC(C)C=1C=CC(=CC1)C(=O)NC=2C=CC=CN2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
5.51

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4136   -2.0909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0504

> <CompoundCode>
Z1373430305

> <CompoundSMILES>
FC=1C=CC=NC1NCC2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -6.0837   -0.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 15  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0505

> <CompoundCode>
Z26333448

> <CompoundSMILES>
FC=1C=CC(CN2C=NC=3C=CC=CC23)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9981    2.3345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.8017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2  8  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0506

> <CompoundCode>
Z54226095

> <CompoundSMILES>
FC=1C=CC=C(F)C1C(=O)N2CCCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.5759   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -0.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -1.9090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7  2  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0507

> <CompoundCode>
Z2856434829

> <CompoundSMILES>
CN1CCN(CC1)C(=O)C=2C=CC(F)=C(F)C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3660   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -2.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0508

> <CompoundCode>
Z1171978788

> <CompoundSMILES>
CN(CC(=O)O)C(=O)C=1C=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.13

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.1913    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    0.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0509

> <CompoundCode>
Z208334100

> <CompoundSMILES>
CC(C)C=1C=CC(NC(=O)N2CCOCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  2  0  0  0  0
  2 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0510

> <CompoundCode>
Z285675722

> <CompoundSMILES>
CC=1C=C(C)N=C(NC=2C=CC=CC2)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.03

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.0692   -2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -0.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.4775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0511

> <CompoundCode>
Z55290386

> <CompoundSMILES>
OC=1C=CC=C(NC(=O)NC=2C=CC(F)=CC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.06

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.5171    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -2.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    1.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  5  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0512

> <CompoundCode>
Z1506050651

> <CompoundSMILES>
CN(C(=O)[C@H]1CC1(C)C)C=2C=CC=NC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0513

> <CompoundCode>
Z126933926

> <CompoundSMILES>
CC(=O)C=1C=CC(=CC1)N2CCC(CC2)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.4500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0514

> <CompoundCode>
Z45516134

> <CompoundSMILES>
CCN(CC)S(=O)(=O)C=1C=CC(C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.0422   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0515

> <CompoundCode>
Z33452282

> <CompoundSMILES>
CC=1C=CC(NC(=O)C=2C=CC=CC2C)=C(O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.7985   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    1.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0516

> <CompoundCode>
Z818732104

> <CompoundSMILES>
CC(N)CN1CCOCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.4

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.4741   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.0932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -1.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0517

> <CompoundCode>
Z445856640

> <CompoundSMILES>
CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2897   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    2.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.4528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8  2  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0518

> <CompoundCode>
Z768399682

> <CompoundSMILES>
CC1CN(C(C)CO1)C(=O)C=2C=NSN2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.84

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.4376    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    1.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -1.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -1.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0519

> <CompoundCode>
Z263785508

> <CompoundSMILES>
COCC(=O)NC1=NN=C(C)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.6824   -2.6445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0520

> <CompoundCode>
Z2856434791

> <CompoundSMILES>
FC=1C=CC=C(CN2CCOCC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.23

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 15  0  0  0  0  0  0  0  0999 V2000
    3.8771    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -0.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    1.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    1.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4  1  1  0  0  0  0
  5 13  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0521

> <CompoundCode>
Z373221060

> <CompoundSMILES>
C1CN(C1)C=2N=CN=C3N=CNC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3023   -1.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0522

> <CompoundCode>
Z57515803

> <CompoundSMILES>
ClC=1C=CC(COC(=O)C=2C=CC=NC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.17

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -6.2866    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -1.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0523

> <CompoundCode>
Z33297786

> <CompoundSMILES>
COCC(=O)NCC=1C=CC(C)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5718   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0524

> <CompoundCode>
Z2856434821

> <CompoundSMILES>
CC=1C=CSC1CNC(C)(C)CO

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.36

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.5817   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0525

> <CompoundCode>
Z1245580425

> <CompoundSMILES>
CC1CCCCN1CCN

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.2773    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -1.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0526

> <CompoundCode>
Z135394292

> <CompoundSMILES>
CC(C)NC(=O)C1=CC(C)=NO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.2158   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    0.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  4  9  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0527

> <CompoundCode>
Z57292400

> <CompoundSMILES>
CCOC=1C=CC=C(C1)C(=O)NC=2N=NN(C)N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.3115   -2.2344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -1.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0528

> <CompoundCode>
Z28143241

> <CompoundSMILES>
FC=1C=CC=C(NC(=O)C=2C=NC=CN2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.4999   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3  9  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0529

> <CompoundCode>
Z2234920345

> <CompoundSMILES>
COC=1C=CC(C)=CC1NC(=O)NN2C=NN=C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0552    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    1.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0530

> <CompoundCode>
Z2429435052

> <CompoundSMILES>
CC(C)(O)CN1CC[C@H](N)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.1913    0.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -1.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    0.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0531

> <CompoundCode>
Z30242120

> <CompoundSMILES>
NC(=O)C=1C=CC(NC(=O)C=2C=NC=CN2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.72

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.9649   -0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -0.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0532

> <CompoundCode>
Z2241127906

> <CompoundSMILES>
OC=1C=CC(CNC2CCCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.48

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.6667    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  6  2  0  0  0  0
 17  9  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0533

> <CompoundCode>
Z89307993

> <CompoundSMILES>
CC=1OC=CC1C(=O)N2CCC=3C=CC=CC23

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.1464    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -0.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558    0.4456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    1.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0534

> <CompoundCode>
Z1101755952

> <CompoundSMILES>
CC1CCCN(CC1)C(=O)C2=CSC=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.79

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.6653   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0535

> <CompoundCode>
Z57257264

> <CompoundSMILES>
C(C#CC=1C=CC=CC1)N2CCCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.58

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.9134   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0536

> <CompoundCode>
Z2442270563

> <CompoundSMILES>
C(C1CCNCC1)C2=NC(=NO2)C3CC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.76

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.7500   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7  2  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0537

> <CompoundCode>
Z1267885772

> <CompoundSMILES>
CC1CN(CCN1)C=2C=CC=C(C)N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.36

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.8946    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    0.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0538

> <CompoundCode>
Z31385861

> <CompoundSMILES>
CC(C)NC(=O)C=1C=CC=2C=CC=CC2N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.08

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.4541   -1.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    0.9123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.9066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0539

> <CompoundCode>
Z2856434871

> <CompoundSMILES>
FC(F)(F)C=1C=CC(CN2CCOCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.5550   -0.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -1.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    1.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.5590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0541

> <CompoundCode>
Z111810692

> <CompoundSMILES>
FC(F)(F)C(=O)NC=1C=CC=C(Cl)C1

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.0248   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    1.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    1.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.9875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    0.9933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -1.7467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -0.7857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0542

> <CompoundCode>
Z275156196

> <CompoundSMILES>
CCC1=NN=C(NC(=O)C(F)(F)F)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.2921   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    1.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
  8 17  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0543

> <CompoundCode>
Z56983806

> <CompoundSMILES>
CC=1C=CC=C(NC=2N=CN=C3N(C)N=CC23)C1

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.7095    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14  2  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0544

> <CompoundCode>
Z1217960891

> <CompoundSMILES>
CN1CCC(OC=2C=CC=C(F)C2)C1=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.9874   -1.2394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -1.3423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0545

> <CompoundCode>
Z437584380

> <CompoundSMILES>
ClC=1C=CC(=CC1)C(=O)N2CCSCC2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3616   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -0.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0546

> <CompoundCode>
Z1741815708

> <CompoundSMILES>
CC1(C)CCCN1CCN

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.3

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.0261   -1.2532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    1.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0547

> <CompoundCode>
Z19735067

> <CompoundSMILES>
FC=1C=CC(OCC(=O)N2CCCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.5567   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.4960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -2.5957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0548

> <CompoundCode>
Z240654968

> <CompoundSMILES>
CCCC(=O)NC=1C=CC=NC1Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.7475   -3.0375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2  7  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0549

> <CompoundCode>
Z27749656

> <CompoundSMILES>
FC=1C=CC=C(C1)C(=O)NCC=2C=CC=CC2

> <MountingResult>
OK: Crystalline:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.2194   -2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -1.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.0091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0550

> <CompoundCode>
Z1497321453

> <CompoundSMILES>
CC1=NC(C(=O)N2CCCC2)=C(C)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.1845   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0551

> <CompoundCode>
Z56827661

> <CompoundSMILES>
CC=1C=CC=C(C1)C(=O)NCC(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.8500    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -1.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.8377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0552

> <CompoundCode>
Z192981502

> <CompoundSMILES>
COC(=O)NC1=NC=2C(C)=CC=CC2S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.44

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8684   -2.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811    0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0553

> <CompoundCode>
Z2064898127

> <CompoundSMILES>
O=C(NC[C@H]1CCCO1)N2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3613   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    1.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0554

> <CompoundCode>
Z2856434875

> <CompoundSMILES>
CC(=O)NC=1C=CC(CN2CCOCC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.3774    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.4196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8  4  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0555

> <CompoundCode>
Z1787627869

> <CompoundSMILES>
CN(CC1CCOC1)C=2N=CN=CC2Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.2065    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0556

> <CompoundCode>
Z755044716

> <CompoundSMILES>
CCNC(=O)C1=CNN=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9150    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -1.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    1.0065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0557

> <CompoundCode>
Z53836105

> <CompoundSMILES>
CCOC(=O)C=1C=CC(F)=CC1F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.4029    2.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982    0.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  6  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0558

> <CompoundCode>
Z69091635

> <CompoundSMILES>
O=C(NCCC1=CCCCC1)C=2C=NC=CN2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1129   -1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    0.9671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 17  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0559

> <CompoundCode>
Z57744604

> <CompoundSMILES>
OC=1N=CC(NCCC=2C=CC=CC2)=C(O)N1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.7607    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    0.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.1681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0560

> <CompoundCode>
Z907784200

> <CompoundSMILES>
CCNC(=O)C=1C=CC(N(C)C)=C(F)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.8339    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -1.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.3152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    0.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0561

> <CompoundCode>
Z27682767

> <CompoundSMILES>
CCC(=O)NC=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.3

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.5014   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  3  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0562

> <CompoundCode>
Z90504169

> <CompoundSMILES>
C(NC1CCCC1)C2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.4665    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -1.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0563

> <CompoundCode>
Z1267773786

> <CompoundSMILES>
CCNC=1C=CC(C)=NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.2085    1.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 15 18  2  0  0  0  0
  9  5  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0564

> <CompoundCode>
Z26548228

> <CompoundSMILES>
O=C(CCC1CCCC1)NC=2C=CC=C(C#N)C2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2667   -2.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0565

> <CompoundCode>
Z31721798

> <CompoundSMILES>
O=C(CCC1CCCCC1)N2CCOCC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4136   -2.0909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0566

> <CompoundCode>
Z823455846

> <CompoundSMILES>
FC=1C=CC=CC1CNC2CCOCC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.16

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0458   -3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    1.4635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0567

> <CompoundCode>
Z32386228

> <CompoundSMILES>
COC=1C=CC(Cl)=CC1C(=O)NCC(C)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.3991    2.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 10  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0568

> <CompoundCode>
Z68277692

> <CompoundSMILES>
CN(CCC=1C=CC=CN1)C(=O)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.34

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.4584   -2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.9364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    1.7251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.8271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  5  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0569

> <CompoundCode>
Z1328968520

> <CompoundSMILES>
CS(=O)(=O)C1=NC=CN1CC2=CSC=N2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3948    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.1666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10  5  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0570

> <CompoundCode>
Z192955056

> <CompoundSMILES>
COC(=O)N1CCN(CC1)C=2C=CC(F)=CC2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.4972   -2.4730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830   -1.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0571

> <CompoundCode>
Z2856434806

> <CompoundSMILES>
ClC=1C=CC=C(C1)N2CCN(CC#N)CC2

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.76

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.7985   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0572

> <CompoundCode>
Z1259341037

> <CompoundSMILES>
CC(C)NC=1C=CC=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.2586    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -0.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  3  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0575

> <CompoundCode>
Z645232558

> <CompoundSMILES>
OCC1CCN(CC1)C=2N=CC=CN2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.5275    1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -0.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4  2  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0576

> <CompoundCode>
Z2277255954

> <CompoundSMILES>
CC1(CC1)S(=O)(=O)N2CCC=C(F)C2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.56

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.9132   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0577

> <CompoundCode>
Z57260516

> <CompoundSMILES>
COCC(=O)NC=1C(C)=CC(C)=CC1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0114   -1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.7272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0578

> <CompoundCode>
Z19751622

> <CompoundSMILES>
O=C(CSC=1C=CC=CC1)NC2CCCCC2

> <MountingResult>
OK: Crystalline:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.13

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.4938    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.3063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0579

> <CompoundCode>
Z53860899

> <CompoundSMILES>
CCS(=O)(=O)NCC=1C=CC=2OCOC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.1725   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -0.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    1.0993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0580

> <CompoundCode>
Z31720228

> <CompoundSMILES>
CC1=NC(CC(=O)N2CCOCC2)=CS1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.39

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.3664   -1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -1.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2  7  1  0  0  0  0
 18  9  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0581

> <CompoundCode>
Z2856434881

> <CompoundSMILES>
OC=1C=CC=CC1CN2CCC=3C=CC=CC3C2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.2560    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.2872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    1.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 11  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0582

> <CompoundCode>
Z45641455

> <CompoundSMILES>
CS(=O)(=O)NC=1C=CC(=CC1)C=2C=CC=CC2

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.6

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.7985   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0583

> <CompoundCode>
Z31190928

> <CompoundSMILES>
CC(C)NC=1N=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.6526    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.5134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -1.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0584

> <CompoundCode>
Z927746322

> <CompoundSMILES>
CNCC(=O)NC=1C=C(C)C=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.8852   -0.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0585

> <CompoundCode>
Z56837087

> <CompoundSMILES>
ClC=1C=CC(NC(=O)CC#N)=CC1

> <MountingResult>
OK: Precipitated:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.4075   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -0.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0586

> <CompoundCode>
Z2856434773

> <CompoundSMILES>
CCOC(=O)CN1CCCCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7655   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.7964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    1.8671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0587

> <CompoundCode>
Z354992234

> <CompoundSMILES>
CC1CN(CC=2N=NSC2Cl)C(C)CO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.8051    0.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.6649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15  8  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0588

> <CompoundCode>
Z2074076908

> <CompoundSMILES>
FC(F)OCC(=O)N1CCCC2(CC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.1666    0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -1.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -1.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0589

> <CompoundCode>
Z1891773393

> <CompoundSMILES>
CC(N)C=1C=CC(NC(=O)C2CC2)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.3381   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    1.9842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -2.6558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0590

> <CompoundCode>
Z2856434909

> <CompoundSMILES>
C[C@H](O)CNCC=1C(Cl)=CC=CC1Cl

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.1054   -2.4246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004    0.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    0.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    0.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0591

> <CompoundCode>
Z939944666

> <CompoundSMILES>
FC=1C=C(C#N)C=CC1N2CCNCC2

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.3456    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -2.7226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.2701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0592

> <CompoundCode>
Z2142244288

> <CompoundSMILES>
CCNC=1C=CC(=CC1F)S(=O)(=O)C

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.9920    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    0.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0593

> <CompoundCode>
Z26781952

> <CompoundSMILES>
CCCC(=O)NCC1=NC=2C=CC=CC2N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.31

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.9524   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    0.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -1.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.3832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7  2  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0594

> <CompoundCode>
Z1439422127

> <CompoundSMILES>
CC1OCCN(C1C)C2=NC(C)=NS2

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.38

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.0676    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070    1.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -0.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -1.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0595

> <CompoundCode>
Z57292369

> <CompoundSMILES>
CC(C)C(=O)NC=1N=NN(C)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.63

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.0313    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    2.3153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -2.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 17  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0596

> <CompoundCode>
Z1430613393

> <CompoundSMILES>
CC=1C=CC(NC(=O)C=2C=CC=C(F)C2)=CC1O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.31

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.8421   -1.7869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670   -1.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0597

> <CompoundCode>
Z2856434851

> <CompoundSMILES>
FC=1C=CC(CNCC=2C=CC(C#N)=CC2)=CC1

> <MountingResult>
OK: Phase Separation:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.1317    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    0.2541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0598

> <CompoundCode>
Z133622412

> <CompoundSMILES>
CS(=O)(=O)NC1(CCCCC1)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.34

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.7797   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227    0.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -2.4461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0599

> <CompoundCode>
Z56040660

> <CompoundSMILES>
CCC(C)NC(=O)C=1C=CC=CC1N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.2795    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    0.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  5  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0600

> <CompoundCode>
Z2447286438

> <CompoundSMILES>
CN(C(=O)C1CCNC1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.3041    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -0.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    0.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  4  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0601

> <CompoundCode>
Z57261895

> <CompoundSMILES>
O=C(CC1CCCCC1)NN2C=NN=C2

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.9159   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0602

> <CompoundCode>
Z228585534

> <CompoundSMILES>
CC1CCCN(C1)C(=O)CO

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.54

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.7717   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -1.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0603

> <CompoundCode>
Z31432964

> <CompoundSMILES>
CN1CCN(CC1)C(=O)C2CCCO2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.58

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.7116    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.1795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15  2  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0604

> <CompoundCode>
Z410633222

> <CompoundSMILES>
CC1=NN=C(NC(=O)N2CCOCC2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.1691    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820    1.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0605

> <CompoundCode>
Z1722836661

> <CompoundSMILES>
CN(C)C(=O)OCCN1C=CN=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.91

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.7069    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842   -1.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -1.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    0.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    0.8235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0606

> <CompoundCode>
Z26824727

> <CompoundSMILES>
CCC1=NN=C(NC(=O)C=2C=NC=CN2)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
3.12

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.0919   -2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0607

> <CompoundCode>
Z30891796

> <CompoundSMILES>
CC=1C=CC(C)=C(OC(=O)C=2C=CN=CC2)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6182   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    1.5046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    0.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  2  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0608

> <CompoundCode>
Z1578665941

> <CompoundSMILES>
CC1=NSC(=N1)N2CCCNCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.7000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  2  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0609

> <CompoundCode>
Z2856434840

> <CompoundSMILES>
CN1CCN(CC1)C=2C=CC(C#N)=CC2

> <MountingResult>
OK: Crystalline:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.86

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -6.2893    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0610

> <CompoundCode>
Z190662888

> <CompoundSMILES>
COC=1C=CC(CNC(=O)CC#N)=CC1

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.67

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5026   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -2.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351   -1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -2.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    0.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 10  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0611

> <CompoundCode>
Z30272547

> <CompoundSMILES>
CNC(=O)C=1C=CC=CC1NC(=O)C2=CC=CO2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.12

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.0629   -2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.1751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    1.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  3  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0612

> <CompoundCode>
Z117233350

> <CompoundSMILES>
CCC1=NOC(C)=C1C(=O)NC=2C=C(C)ON2

> <MountingResult>
Mounted_Crystalline

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.4171    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0613

> <CompoundCode>
Z2856434804

> <CompoundSMILES>
COC(=O)C1CCN(CC(=O)N)CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6141   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.3602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    1.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0614

> <CompoundCode>
Z1673618163

> <CompoundSMILES>
CN(CCO)S(=O)(=O)C=1C=CC(N)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5603   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.3756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.5361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.2950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0615

> <CompoundCode>
Z394039592

> <CompoundSMILES>
CC1(C)CN(CCO1)C(=O)CC(F)(F)F

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
Failed - processing

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -6.4488    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    0.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    0.3623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -1.4134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0616

> <CompoundCode>
Z56767614

> <CompoundSMILES>
COC(=O)C=1C=CC(NC(=O)C(F)(F)F)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.1424    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -2.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0617

> <CompoundCode>
Z56791867

> <CompoundSMILES>
CCN(CC)C1=CC(C)=NC2=NC=NN12

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.9723   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0618

> <CompoundCode>
Z1262327459

> <CompoundSMILES>
CC(C)C(=O)NCC1CCCNC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.0168    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6  4  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0619

> <CompoundCode>
Z1263529721

> <CompoundSMILES>
CC(NC1CC1)C=2C=CC=NC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.6786   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8  3  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0620

> <CompoundCode>
Z126932654

> <CompoundSMILES>
O=C(N1CCNCC1)C=2C=CN=CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -5.6649    1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    0.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7  2  1  0  0  0  0
 18 10  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0621

> <CompoundCode>
Z32665176

> <CompoundSMILES>
CC1CCN(CC1)C(=O)C2=CC=3C=CC=CC3O2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.7811   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -0.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -2.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -2.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0622

> <CompoundCode>
Z57260539

> <CompoundSMILES>
COCC(=O)NC=1C=CC=CC1C(=O)N

> <MountingResult>
Mounted_Crystalline

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.5167   -0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -0.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0623

> <CompoundCode>
Z56880342

> <CompoundSMILES>
CCNC(=O)NC=1C=C(C)ON1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0624

> <CompoundCode>
Z2856434887

> <CompoundSMILES>
OC=1C=CC=CC1CN2CCOCC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.24

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.1662    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0625

> <CompoundCode>
Z1449748885

> <CompoundSMILES>
COC=1C=CC(NC(=O)CN)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.4648    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    1.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0626

> <CompoundCode>
Z204776284

> <CompoundSMILES>
CNC(=O)CN(C)C1CCCCCC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
Failed - loop broken

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.4507   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -0.2170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10  5  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0627

> <CompoundCode>
Z227998000

> <CompoundSMILES>
CS(=O)(=O)N1CCC(CC1)C(=O)NC2CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.3464   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -0.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    1.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9  5  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0628

> <CompoundCode>
Z1259339735

> <CompoundSMILES>
CN(C)CC1=NC(=NO1)C2(N)CCCC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.2033    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    0.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0629

> <CompoundCode>
Z1263820300

> <CompoundSMILES>
CC1=NN(C)C(C)=C1CN2CCNCC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.16

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.1973    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -1.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0630

> <CompoundCode>
Z68299550

> <CompoundSMILES>
CC(C)(CO)NC(=O)C=1C=CC=C(Cl)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9251   -1.1286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0631

> <CompoundCode>
Z1172243962

> <CompoundSMILES>
FC=1C=CC(NC2CCOCC2)=NC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.4952   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0632

> <CompoundCode>
Z44586758

> <CompoundSMILES>
FC=1C=CC(NC(=O)NC=2C=CC(F)=CC2)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.4008   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -0.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    0.2553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  2  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0633

> <CompoundCode>
Z2856434944

> <CompoundSMILES>
CN1CCN(CC1)C(=O)NC=2C=CC(F)=CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.6404   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0634

> <CompoundCode>
Z57472297

> <CompoundSMILES>
CC(CO)(CO)NC(=O)NC=1C=CC=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.4067   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -0.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0635

> <CompoundCode>
Z1262254278

> <CompoundSMILES>
CC(C)NC(=O)CN1CCCNCC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.2065    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0636

> <CompoundCode>
Z1124201124

> <CompoundSMILES>
CCOC(=O)C=1C=NNC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.0074    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -1.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0637

> <CompoundCode>
Z26548083

> <CompoundSMILES>
CC(C)C(=O)NC=1C=CC=C(C#N)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.1792   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    0.1598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -1.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0638

> <CompoundCode>
Z134785326

> <CompoundSMILES>
CC(N1CCN(CC1)S(=O)(=O)C)C(=O)N

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.46

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.7801   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.2399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
 14  2  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0639

> <CompoundCode>
Z212122838

> <CompoundSMILES>
CC1=CSC(CNC(=O)C2CCC2)=N1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.0830    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.7140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    1.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0640

> <CompoundCode>
Z57292433

> <CompoundSMILES>
CN1N=NC(NC(=O)C=2C=CC(F)=CC2)=N1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -5.4528    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.2153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    0.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0641

> <CompoundCode>
Z123856654

> <CompoundSMILES>
CN(C)C(=O)NC=1C=CC(=CC1)S(=O)(=O)N

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
Failed - processing

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.8246    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -2.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    0.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0642

> <CompoundCode>
Z1246465616

> <CompoundSMILES>
CC(CC=1C(C)=NOC1C)C(=O)N(C)C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.8822   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -0.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0643

> <CompoundCode>
Z1245580461

> <CompoundSMILES>
CC1CCN(CCN)CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.4541   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0644

> <CompoundCode>
Z57186564

> <CompoundSMILES>
COC=1C=CC(NC2=NCCN2)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.31

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.8568   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0645

> <CompoundCode>
Z1148747945

> <CompoundSMILES>
CC(=O)NC=1C=CN=CC1C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.4035   -2.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.4108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.7070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0646

> <CompoundCode>
Z1818332938

> <CompoundSMILES>
N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.3364   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7  2  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0647

> <CompoundCode>
Z1263714198

> <CompoundSMILES>
C(N1CCNCC1)C=2C=CON2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.31

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.4863    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    1.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    3.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  2  0  0  0  0
  6  2  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0648

> <CompoundCode>
Z319545618

> <CompoundSMILES>
CC1=NC=CN1CC=2C=CC=C(C#N)C2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.13

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.2295   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    0.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  8  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0649

> <CompoundCode>
Z2856434807

> <CompoundSMILES>
COC=1C=CC=CC1N2CCN(CC#N)CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.7717   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0650

> <CompoundCode>
Z241832786

> <CompoundSMILES>
CN1CCN(CC1)C(=O)C2CCCN2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -4.1948    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0651

> <CompoundCode>
Z1650040241

> <CompoundSMILES>
CCC(=O)NC1CCNC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.24

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.4512    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    1.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0652

> <CompoundCode>
Z1273312153

> <CompoundSMILES>
CNC(=O)C=1C=CC=C2C=CNC12

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.1098   -2.2164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -1.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0653

> <CompoundCode>
Z275154304

> <CompoundSMILES>
ClC=1N=CC=CC1C(=O)NC2=NN=CN2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.9096    2.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14  2  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0654

> <CompoundCode>
Z2856434858

> <CompoundSMILES>
O[C@@H]1CCN(CC=2C=CC(Cl)=CC2)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.6107   -1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  2  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0655

> <CompoundCode>
Z19731563

> <CompoundSMILES>
CC1=CC(NC(=O)COC=2C=CC(C)=CC2)=NO1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.8794    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    0.9433    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4  2  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0656

> <CompoundCode>
Z1802166390

> <CompoundSMILES>
C[C@@H]1C[C@H]1C(=O)NCCC=2C=CC(Cl)=CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.7561    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    1.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0657

> <CompoundCode>
Z927412236

> <CompoundSMILES>
CC(N)C(=O)N1CCCCC1C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8781   -2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0658

> <CompoundCode>
Z145119960

> <CompoundSMILES>
NC(=O)C=1C=C(C=CN1)N2CCCC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.44

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.8232    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -1.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0659

> <CompoundCode>
Z943693514

> <CompoundSMILES>
COCC(=O)NC=1C=CC(O)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.3394    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -1.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.3744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0660

> <CompoundCode>
Z1119505742

> <CompoundSMILES>
COC(=O)NC1=NN=C(CC2CCCC2)S1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.3364   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0661

> <CompoundCode>
Z1891776952

> <CompoundSMILES>
C(C1CCCCN1)N2C=CN=N2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7435   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -0.9023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0662

> <CompoundCode>
Z969560582

> <CompoundSMILES>
CNC(=O)C1=CN=C(C)S1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.4467    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0663

> <CompoundCode>
Z1137725943

> <CompoundSMILES>
CCNCC=1C=CC=C2NC=CC12

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.5619    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -1.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 15  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0664

> <CompoundCode>
Z2856434878

> <CompoundSMILES>
COC=1C=CC(CN2CCOCC2)=CC1OC

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6586    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    2.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0665

> <CompoundCode>
Z45527714

> <CompoundSMILES>
CNS(=O)(=O)C=1C=CC=CC1Cl

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.61

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -6.0794    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0666

> <CompoundCode>
Z19234337

> <CompoundSMILES>
COC(=O)COC=1C=CC(C#N)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.0412   -2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -0.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13  5  1  0  0  0  0
  7 12  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0667

> <CompoundCode>
Z26781964

> <CompoundSMILES>
O=C(NCC1=NC=2C=CC=CC2N1)C3=CC=CO3

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.7706    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0668

> <CompoundCode>
Z355728146

> <CompoundSMILES>
CCNC(=O)CN1CC(C)OCC1C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -6.1716   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -2.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  6  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0670

> <CompoundCode>
Z30162334

> <CompoundSMILES>
CC(C)C(=O)N1CCC(CC=2C=CC=CC2)CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.76

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.7262    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.2413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0671

> <CompoundCode>
Z53825020

> <CompoundSMILES>
CCS(=O)(=O)N1CCC(CC1)C(=O)O

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.4871   -2.5441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0672

> <CompoundCode>
Z729352906

> <CompoundSMILES>
FC=1C=CC=C(CN2CCCS2(=O)=O)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -7.0501    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    1.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    1.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -0.5536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10  6  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0673

> <CompoundCode>
Z2106600670

> <CompoundSMILES>
CCOC(=O)C1=CC(=NO1)C=2C=CC(F)=CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.12

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -6.9920    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    0.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    0.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0674

> <CompoundCode>
Z111529496

> <CompoundSMILES>
COCC(=O)NCC1=NC=2C=CC=CC2N1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.36

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -7.0501    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    1.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    1.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10  6  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0675

> <CompoundCode>
Z793500562

> <CompoundSMILES>
CCOC(=O)C1=CC(=NO1)C=2C=CC(C)=CC2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.4890   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -0.8825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0676

> <CompoundCode>
Z85956652

> <CompoundSMILES>
CC=1C(Cl)=CC=CC1NC(=O)CN

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6831   -2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -1.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  4  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0677

> <CompoundCode>
Z1272480091

> <CompoundSMILES>
COCC1CN(CCO1)C=2C=CC=CN2

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.7123   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    0.8697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -0.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0679

> <CompoundCode>
Z86416929

> <CompoundSMILES>
COC=1C=CC(CC(=O)NC2=NN=CS2)=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.59

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -6.4253   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622   -0.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9362    1.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1324    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0680

> <CompoundCode>
Z31735562

> <CompoundSMILES>
COCC(=O)NC=1C=CC=C(NC(=O)C)C1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0659    3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5912    0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6030    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  4  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0681

> <CompoundCode>
Z29077827

> <CompoundSMILES>
CCCN1C(NC(=O)CC)=NC=2C=CC=CC12

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -5.9021    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0682

> <CompoundCode>
Z31478538

> <CompoundSMILES>
COCC(=O)NCC=1C=CC=CC1

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6372   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0683

> <CompoundCode>
Z1635496816

> <CompoundSMILES>
CC(=O)NC=1C=C2OCOC2=CC1C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.1492   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0684

> <CompoundCode>
Z19733482

> <CompoundSMILES>
CN(C)C(=O)COC=1C=CC=CC1C

> <MountingResult>
Mounted_Clear

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -7.2740    0.5157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -0.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -0.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10  5  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0686

> <CompoundCode>
PCM-0102219

> <CompoundSMILES>
ClCC(=O)N1CCC(CC1)C(=O)Nc2ccccc2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1019    0.9887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.3974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0690

> <CompoundCode>
PCM-0102297

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)c2ccccc2Cl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.95

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4898   -3.3118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7052   -2.0334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2058   -2.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    0.6846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -0.9564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10  4  1  0  0  0  0
 16 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0694

> <CompoundCode>
PCM-0102125

> <CompoundSMILES>
[O-][N+](=O)c1cc(Cl)ccc1N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1309    2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.9614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  3  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0699

> <CompoundCode>
PCM-0102710

> <CompoundSMILES>
CC(N1CCN(CC1)C(=O)CCl)c2ccccc2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.6401   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -1.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.6280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.2965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    1.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    1.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0704

> <CompoundCode>
PCM-0102987

> <CompoundSMILES>
CN(Cc1cccc(c1)C(F)(F)F)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.3

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.1295   -2.1081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    2.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10  5  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0706

> <CompoundCode>
PCM-0102781

> <CompoundSMILES>
ClCC(=O)N1CCC(CC1)C(=O)N2CCCCCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.0534   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    0.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    3.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -2.1296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0707

> <CompoundCode>
PCM-0102933

> <CompoundSMILES>
CC1CCCN(C1)C(=O)C2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.0188   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    0.9267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    0.7256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0709

> <CompoundCode>
PCM-0102334

> <CompoundSMILES>
CC(NC(=O)CCl)c1ccc(Cl)cc1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 18  0  0  0  0  0  0  0  0999 V2000
   -5.0947    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0881   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -1.0213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0710

> <CompoundCode>
PCM-0102355

> <CompoundSMILES>
CC(C)(C)c1ccc(cc1)C(=O)NNC(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.39

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.6810   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -1.5280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  2  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0713

> <CompoundCode>
PCM-0103013

> <CompoundSMILES>
Cc1ccccc1C(=O)NC2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1301   -2.3974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -0.9887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0714

> <CompoundCode>
PCM-0102373

> <CompoundSMILES>
Fc1ccccc1N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.5905    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -0.5110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0715

> <CompoundCode>
PCM-0102786

> <CompoundSMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.1735   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725    2.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0716

> <CompoundCode>
PCM-0102552

> <CompoundSMILES>
CN(Cc1ccc(C)cc1C)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.3953   -0.1666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -0.9804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0719

> <CompoundCode>
PCM-0102905

> <CompoundSMILES>
Fc1ccc(cc1)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.28

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1655   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -2.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    3.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.8295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -0.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11  5  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0723

> <CompoundCode>
PCM-0102322

> <CompoundSMILES>
COC(=O)c1c(C)c(C)sc1NC(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1705    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660    0.0465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0724

> <CompoundCode>
PCM-0102831

> <CompoundSMILES>
CC1CCN(C2CCCCC12)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.4222    0.7215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -1.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    0.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -0.2142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 10  5  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0726

> <CompoundCode>
PCM-0102405

> <CompoundSMILES>
ClCC(=O)N1CCN(CC1)C2CCS(=O)(=O)C2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -4.3988   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.2848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.9045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0727

> <CompoundCode>
PCM-0102994

> <CompoundSMILES>
Cc1cc(C)c(NC(=O)CCl)c(Cl)c1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.7127   -1.4460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    2.1312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    1.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    1.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -1.7595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0729

> <CompoundCode>
PCM-0102137

> <CompoundSMILES>
Fc1cccc(Cl)c1CN2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.4079    0.7645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0730

> <CompoundCode>
PCM-0102871

> <CompoundSMILES>
ClCC(=O)NC1CCOc2ccccc12

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -6.4332    1.1734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6442   -0.1024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.3546   -1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614    1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -1.0152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9  4  1  0  0  0  0
 15 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0733

> <CompoundCode>
PCM-0102094

> <CompoundSMILES>
[O-][N+](=O)c1ccc(cc1)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1124   -3.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -2.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    1.4944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6  2  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0735

> <CompoundCode>
PCM-0102296

> <CompoundSMILES>
Cn1nc(cc1NC(=O)CCl)c2ccc(Cl)cc2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1757   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.5358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0747

> <CompoundCode>
PCM-0102879

> <CompoundSMILES>
CC(NC(=O)CCl)c1cc(C)c(C)cc1C

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.17

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7842    1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.2788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0750

> <CompoundCode>
PCM-0102554

> <CompoundSMILES>
CC(C)(O)CNC(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -5.3582    0.3724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -0.5522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    1.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0751

> <CompoundCode>
PCM-0103050

> <CompoundSMILES>
ClCC(=O)NCc1cc(Br)cs1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.4069   -2.4115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.3009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.1983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -1.7720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0754

> <CompoundCode>
PCM-0102239

> <CompoundSMILES>
FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)CCl

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7422   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -0.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0833

> <CompoundCode>
POB0001

> <CompoundSMILES>
CC1(C(N)=O)NCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.3770   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.4361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  3  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0834

> <CompoundCode>
POB0013

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C#N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.97

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3318   -1.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.7814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0835

> <CompoundCode>
POB0029

> <CompoundSMILES>
OC[C@H]1N(S(C)(=O)=O)[C@@H](C)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.1529    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.0524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0836

> <CompoundCode>
POB0045

> <CompoundSMILES>
COC(=O)C1(C)CCCN1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.6918   -1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.3870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0837

> <CompoundCode>
POB0084

> <CompoundSMILES>
O=C(OC)C1(C2=CC=C(F)C=C2)CNCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 14  0  0  0  0  0  0  0  0999 V2000
   -1.9202    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 11  3  1  6  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0838

> <CompoundCode>
POB0102

> <CompoundSMILES>
[C@@H]1(CC2)CC3=C(C=CC=N3)[C@H]2N1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.2792   -2.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0839

> <CompoundCode>
POB0124

> <CompoundSMILES>
OC[C@@H]1[C@H](C2=CN(C)N=C2)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.3595   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0840

> <CompoundCode>
POB0002

> <CompoundSMILES>
CC1(COC)NCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.1990   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.6831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0841

> <CompoundCode>
POB0014

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C(NC)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0845   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0842

> <CompoundCode>
POB0033

> <CompoundSMILES>
CC1(CO)CCCCN1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.7876   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0843

> <CompoundCode>
POB0048

> <CompoundSMILES>
O=C(OC(C)(C)C)[C@H]1C[C@H](C)NC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.7182   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -3.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 16  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0844

> <CompoundCode>
POB0066

> <CompoundSMILES>
O=C([C@@H]1[C@@H](C2=CC=CC=C2)CN(C(C)=O)C1)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.8889   -0.3727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    2.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  4  2  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0845

> <CompoundCode>
POB0086

> <CompoundSMILES>
FC(C=C1)=CC=C1C2(CN)CNCCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.1789   -1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  0  0  0  0
 14  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0846

> <CompoundCode>
POB0103

> <CompoundSMILES>
O=C(N1[C@H]2CC3=C(C=CC=N3)[C@@H]1CC2)C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8962   -0.4591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  4  2  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0847

> <CompoundCode>
POB0125

> <CompoundSMILES>
FC(C=C1)=CC=C1[C@H]2[C@@H](C(O)=O)COC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0219   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -1.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    1.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0848

> <CompoundCode>
POB0003

> <CompoundSMILES>
CC1(C(O)=O)N(C(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.2102   -1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -1.2373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11  2  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0849

> <CompoundCode>
POB0015

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C(N2CCCC2)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.34

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0845   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0850

> <CompoundCode>
POB0035

> <CompoundSMILES>
CC1(CO)CNCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7122   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0851

> <CompoundCode>
POB0050

> <CompoundSMILES>
CC(=O)N1[C@@H](CC[C@@H]1C)C(=O)OC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
Failed - centring failed

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.4166   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0852

> <CompoundCode>
POB0067

> <CompoundSMILES>
C[C@H]1NCCC[C@H]1C(N)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.04

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7778   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -2.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.6117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    2.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0853

> <CompoundCode>
POB0087

> <CompoundSMILES>
O=C(N)C1(C2=CC=C(F)C=C2)CNCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.4709    0.1103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -2.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  4  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0854

> <CompoundCode>
POB0105

> <CompoundSMILES>
FC(C=C1)=CC=C1CC2(C(OC)=O)OCCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.15

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -3.2792   -2.4003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0855

> <CompoundCode>
POB0126

> <CompoundSMILES>
FC[C@@H]1[C@H](C2=CN(C)N=C2)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0872   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0856

> <CompoundCode>
POB0004

> <CompoundSMILES>
CC1(C(N)=O)N(S(=O)(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7206   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0857

> <CompoundCode>
POB0016

> <CompoundSMILES>
C[C@H]1NCCC[C@H]1COC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0845   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.7731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0858

> <CompoundCode>
POB0036

> <CompoundSMILES>
CC1(CO)CCNCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6786   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  3  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0859

> <CompoundCode>
POB0068

> <CompoundSMILES>
C[C@H]1NCCC[C@H]1C#N

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.0578    2.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.1103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -2.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0860

> <CompoundCode>
POB0112

> <CompoundSMILES>
O=C(OC)C1(CC2=CC=C(F)C=C2)CNCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.07

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.6802   -1.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.6923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0861

> <CompoundCode>
POB0127

> <CompoundSMILES>
O=C([C@@H]1[C@H](C2=CSC=C2)CCC1)OC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0872   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    0.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0862

> <CompoundCode>
POB0005

> <CompoundSMILES>
CC1(C(O)=O)N(S(=O)(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0810   -1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0863

> <CompoundCode>
POB0017

> <CompoundSMILES>
C[C@H]1N(C(C)=O)CCC[C@H]1C(OC)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.8597   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0864

> <CompoundCode>
POB0069

> <CompoundSMILES>
CN1C[C@@H](C(OC(C)(C)C)=O)C[C@@H]1C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.4699   -1.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -2.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    1.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0865

> <CompoundCode>
POB0092

> <CompoundSMILES>
O=C(OC)C1(C2=CC=C(OC)C=C2)CCOCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.1425    2.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -0.4997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -2.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
 15  3  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0866

> <CompoundCode>
POB0114

> <CompoundSMILES>
OC(C1(CC2=CC=C(F)C=C2)CNCC1)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.29

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.1607   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    0.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -2.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0867

> <CompoundCode>
POB0128

> <CompoundSMILES>
O=C([C@@H]1[C@H](C2=CSC=C2)CCC1)O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.2839   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -1.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    0.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -0.4384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0868

> <CompoundCode>
POB0006

> <CompoundSMILES>
CC1(C#N)N(S(=O)(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.4291   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -2.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0869

> <CompoundCode>
POB0018

> <CompoundSMILES>
C[C@H]1N(C(C)=O)CCC[C@H]1CO

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.1041   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0870

> <CompoundCode>
POB0038

> <CompoundSMILES>
C[C@H]1[C@H](CO)CCCN1C(C)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.7417   -3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0871

> <CompoundCode>
POB0059

> <CompoundSMILES>
CC(=O)N1C[C@@H](C)C[C@H]1C(=O)OC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -2.2557   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    1.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0872

> <CompoundCode>
POB0070

> <CompoundSMILES>
C[C@@H]1CNC[C@@H](CO)C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.5015   -1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -2.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    1.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0873

> <CompoundCode>
POB0093

> <CompoundSMILES>
O=C(O)C1(C2=CC=C(OC)C=C2)CCOCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2824   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -2.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0875

> <CompoundCode>
POB0007

> <CompoundSMILES>
CC1(C(OC)=O)N(C(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0859   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    1.5711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0876

> <CompoundCode>
POB0019

> <CompoundSMILES>
C[C@H]1[C@@H](C(OC)=O)N(S(=O)(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3421   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0877

> <CompoundCode>
POB0039

> <CompoundSMILES>
C[C@@H]1NCCC[C@@H]1CO

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7430   -1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -0.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  2  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0878

> <CompoundCode>
POB0060

> <CompoundSMILES>
O=C(OC(C)(C)C)[C@@H]1CN(C(C)=O)[C@@H](C)C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.4103   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0879

> <CompoundCode>
POB0072

> <CompoundSMILES>
O=C(OC)C1(C2=NC=CC=C2)CCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.6918   -1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0880

> <CompoundCode>
POB0094

> <CompoundSMILES>
O=C(OC)C1(C2=CC=C(C)C=C2)CCOCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.7442    1.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.6608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0881

> <CompoundCode>
POB0117

> <CompoundSMILES>
NC1(CC2=CC=C(F)C=C2)CNCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.7223   -1.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    3.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0882

> <CompoundCode>
POB0131

> <CompoundSMILES>
O=C([C@@H]1[C@H](C2=CN=CC=C2)COC1)OC

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1494   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.4548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0883

> <CompoundCode>
POB0008

> <CompoundSMILES>
CC1(C(OC)=O)N(S(=O)(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.6071   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0884

> <CompoundCode>
POB0020

> <CompoundSMILES>
C[C@H]1[C@@H](C(OC)=O)N(C(C)=O)CCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.3512   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0885

> <CompoundCode>
POB0040

> <CompoundSMILES>
C[C@H]1[C@@H](CO)CCCN1C

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9429   -1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -0.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  2  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0886

> <CompoundCode>
POB0061

> <CompoundSMILES>
O=C(OC(C)(C)C)[C@@H]1CN(S(C)(=O)=O)[C@@H](C)C1

> <MountingResult>
OK: Crystalline:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8231   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    1.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  4  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0888

> <CompoundCode>
POB0095

> <CompoundSMILES>
CC(C=C1)=CC=C1C2(C(OC)=O)CNCC2

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.8710   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0889

> <CompoundCode>
POB0119

> <CompoundSMILES>
O=C(NC(C=CC=C1)=C1C2)C32CCOCC3

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8821   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    1.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  3  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0890

> <CompoundCode>
POB0134

> <CompoundSMILES>
COC1=CC([C@H]2[C@@H](C(OC)=O)COCC2)=CC=C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.2713   -2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0891

> <CompoundCode>
POB0009

> <CompoundSMILES>
C[C@H]1NCCC[C@H]1C(OC)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.0805   -1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0892

> <CompoundCode>
POB0023

> <CompoundSMILES>
C[C@H]1[C@H](C(OC)=O)CCN1C(C)=O

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -3.4772   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0893

> <CompoundCode>
POB0041

> <CompoundSMILES>
OC[C@H]1CNC[C@H](C)C1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2433   -2.7862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0894

> <CompoundCode>
POB0090

> <CompoundSMILES>
FCC1(C2=CC=CC=N2)CCOCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -2.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0895

> <CompoundCode>
POB0075

> <CompoundSMILES>
NCC1(C2=NC=CC=C2)CCCC1

> <MountingResult>
OK: Clear:Normal

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
   -5.5983   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  4  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0896

> <CompoundCode>
POB0096

> <CompoundSMILES>
CC(C=C1)=CC=C1C2(C(OC)=O)CN(C(C)=O)CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 17  0  0  0  0  0  0  0  0999 V2000
   -2.2108    2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11  2  1  0  0  0  0
  9  4  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0897

> <CompoundCode>
POB0120

> <CompoundSMILES>
O=C1NC2=C(C=CC=C2)CC31NCCC3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.8319   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    2.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7  6  2  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0898

> <CompoundCode>
POB0135

> <CompoundSMILES>
CC(C=CC=C1)=C1[C@H]2[C@@H](C(O)=O)COC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.1990   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.6831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0899

> <CompoundCode>
POB0010

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C(OC)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -3.4653    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    1.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0900

> <CompoundCode>
POB0024

> <CompoundSMILES>
OC[C@H]1CN[C@@H](C)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0493   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    0.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0901

> <CompoundCode>
POB0042

> <CompoundSMILES>
C[C@H]1CNCC[C@H]1CO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.2433   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    1.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0902

> <CompoundCode>
POB0089

> <CompoundSMILES>
OCC1(C2=CC=CC=N2)CCOCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.64

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9601   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  4  2  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0903

> <CompoundCode>
POB0081

> <CompoundSMILES>
CC(C=C1)=CC=C1C2(C(OC)=O)CCNCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.93

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.1596   -0.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.5087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -1.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -2.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  2  0  0  0  0
  7  3  1  0  0  0  0
 11  6  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0904

> <CompoundCode>
POB0098

> <CompoundSMILES>
O=S(N1CCC2C1(C(N)=O)C2)(C3=CC=CC=C3)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.0133    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -2.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    2.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
 17  3  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0905

> <CompoundCode>
POB0121

> <CompoundSMILES>
O=C(N1C[C@H](C(OC)=O)[C@H](C2=CC=CC=C2)C1)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3137   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  3  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0906

> <CompoundCode>
POB0136

> <CompoundSMILES>
COC1=CC([C@H]2[C@@H](C(O)=O)COCC2)=CC=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.18

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1377   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -0.3686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0907

> <CompoundCode>
POB0011

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C(O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.02

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.9631   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.4152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0908

> <CompoundCode>
POB0026

> <CompoundSMILES>
C[C@@H]1[C@@H](CO)N(S(C)(=O)=O)CCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7983   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0909

> <CompoundCode>
POB0043

> <CompoundSMILES>
C[C@H]1CN(C)CC[C@H]1CO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.37

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3005   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0910

> <CompoundCode>
POB0062

> <CompoundSMILES>
CC1(COC)CCCN1C(OC(C)(C)C)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.9601   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  4  2  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0911

> <CompoundCode>
POB0082

> <CompoundSMILES>
CC(C=C1)=CC=C1C2(C(OC)=O)CNCCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 18  0  0  0  0  0  0  0  0999 V2000
   -1.1233    2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.5123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7  3  1  0  0  0  0
 15  6  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0912

> <CompoundCode>
POB0099

> <CompoundSMILES>
O=C(N1CCC2C1(SC3=CC=CC=C3)C2)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.5952   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0913

> <CompoundCode>
POB0122

> <CompoundSMILES>
OC[C@@H]1[C@H](C2=CC=CC=C2)CN(C(C)=O)C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3089   -2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    2.4429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0914

> <CompoundCode>
POB0138

> <CompoundSMILES>
OC[C@@H]1[C@H](C2=CC=CC=C2F)COC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.1377   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -0.3686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0915

> <CompoundCode>
POB0012

> <CompoundSMILES>
C[C@H]1N(S(=O)(C)=O)CCC[C@H]1C(N)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7326   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -2.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0916

> <CompoundCode>
POB0027

> <CompoundSMILES>
C[C@@H]1[C@@H](CO)N(C(C)=O)CCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0493   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0917

> <CompoundCode>
POB0044

> <CompoundSMILES>
C[C@@H]1CCNC[C@@H]1CO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3177   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0918

> <CompoundCode>
POB0063

> <CompoundSMILES>
CC1(C(N)=O)CCCN1C(OC(C)(C)C)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.2415   -3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
 18  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0919

> <CompoundCode>
POB0083

> <CompoundSMILES>
OC(C1(C2=CC=C(C)C=C2)CN(C(C)=O)CCC1)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.32

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.1731   -2.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.5836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    1.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0920

> <CompoundCode>
POB0101

> <CompoundSMILES>
O=S(C12N(C(C)=O)CCC1C2)(C3=CC=CC=C3)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.63

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8278   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -0.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -1.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    2.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  4  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0921

> <CompoundCode>
POB0123

> <CompoundSMILES>
CN(N=C1)C=C1[C@H]2[C@@H](C(OC)=O)CCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3089   -2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    2.4429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0922

> <CompoundCode>
POB0139

> <CompoundSMILES>
OC[C@@H]1[C@H](C2=CC=CC=C2F)CNC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.9995   -2.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  7  2  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0923

> <CompoundCode>
POB0140

> <CompoundSMILES>
N[C@H]1COCC[C@H]1C2=CC=CC(OC)=C2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.11

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.3089   -2.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    2.4429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0924

> <CompoundCode>
POB0141

> <CompoundSMILES>
NC[C@@H]1[C@H](C2=CC=CC=C2F)COC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.36

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5341   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -1.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    0.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0925

> <CompoundCode>
POB0156

> <CompoundSMILES>
COCC1=NC(C23N(C)CCC2C3)=CC=C1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.9961   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0926

> <CompoundCode>
POB0157

> <CompoundSMILES>
COC(N=C1)=NC=C1C23N(C(C)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.6991   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    2.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0927

> <CompoundCode>
POB0158

> <CompoundSMILES>
COC1=NC=CC=C1C23N(C(C)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.72

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.7210   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0928

> <CompoundCode>
POB0159

> <CompoundSMILES>
COCC1=NC(C23N(C(C)=O)CCC2C3)=CC=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.6792   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.4185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    0.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0929

> <CompoundCode>
POB0160

> <CompoundSMILES>
CC(C=C(F)C=N1)=C1C23N(C(C)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.1055   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.0775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  3  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0930

> <CompoundCode>
POB0161

> <CompoundSMILES>
COC1=NC=CC=C1C23N(S(C)(=O)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.9313   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.5728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.7398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0931

> <CompoundCode>
POB0162

> <CompoundSMILES>
CC(C=C(F)C=N1)=C1C23N(S(C)(=O)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.4482   -1.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    0.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0932

> <CompoundCode>
POB0163

> <CompoundSMILES>
O=C(C1=CN=CC=C1)C23N(C(C)=O)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.9999    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    1.0775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  2  0  0  0  0
  7  3  1  0  0  0  0
 16  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0933

> <CompoundCode>
POB0164

> <CompoundSMILES>
CS(N1CCC2C1(C3=CC=CC=C3OC)C2)(=O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.37

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.8656   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -1.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    3.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8  5  2  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0934

> <CompoundCode>
POB0165

> <CompoundSMILES>
COC(C=C1)=CC=C1C23N(C4=CN=CC=C4)CCC2C3

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0935

> <CompoundCode>
NCL-00023819

> <CompoundSMILES>
BrC1=CNN=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0936

> <CompoundCode>
NCL-00023820

> <CompoundSMILES>
BrC1=CON=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.81

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
   -2.5981   -1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0937

> <CompoundCode>
NCL-00023822

> <CompoundSMILES>
NC1=NC=CC(I)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0938

> <CompoundCode>
NCL-00023824

> <CompoundSMILES>
O=C1C=C(I)C=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.9545    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0939

> <CompoundCode>
NCL-00023829

> <CompoundSMILES>
IC1=CC=C(S(N)(=O)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.0738   -0.6025    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0940

> <CompoundCode>
NCL-00023828

> <CompoundSMILES>
BrC1=CC=C(NC(C)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.22

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0941

> <CompoundCode>
NCL-00023832

> <CompoundSMILES>
BrC1=CN=CN=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.9669   -1.2485    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0942

> <CompoundCode>
NCL-00023836

> <CompoundSMILES>
BrC1=CC(OC)=NC=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
5.21

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0943

> <CompoundCode>
NCL-00023818

> <CompoundSMILES>
IC1=CNN=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
   -2.5981   -1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0944

> <CompoundCode>
NCL-00023823

> <CompoundSMILES>
NC1=NC=CC(Br)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.44

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.5981   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0945

> <CompoundCode>
NCL-00023825

> <CompoundSMILES>
O=C1C=C(Br)C=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 12  0  0  0  0  0  0  0  0999 V2000
   -4.0417   -0.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.9050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11  2  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0947

> <CompoundCode>
NCL-00023827

> <CompoundSMILES>
O=C1CC2=C(C=C(Br)C=C2)N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.14

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7500    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0948

> <CompoundCode>
NCL-00023826

> <CompoundSMILES>
IC1=CC=C(C(N)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0949

> <CompoundCode>
NCL-00023831

> <CompoundSMILES>
IC1=CN=CN=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.7578    2.3964    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0950

> <CompoundCode>
NCL-00023833

> <CompoundSMILES>
BrC1=CC=NC2=NC=CC=C21

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.9545    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0951

> <CompoundCode>
NCL-00023835

> <CompoundSMILES>
BrC1=CC=C(S(C)(=O)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.91

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.7786   -2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    1.4846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0952

> <CompoundCode>
NCL-00024774

> <CompoundSMILES>
OC1=C(OC)C=C(Br)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.7206   -2.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.4901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0953

> <CompoundCode>
NCL-00024661

> <CompoundSMILES>
OC1=C(C#N)C=C(Br)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -3.1453   -1.4323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0954

> <CompoundCode>
NCL-00024671

> <CompoundSMILES>
BrC1=CN(CCO)N=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6643   -0.5929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0955

> <CompoundCode>
NCL-00024663

> <CompoundSMILES>
BrC1=CC(C#N)=C(OC)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.2141   -1.5316    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    0.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0956

> <CompoundCode>
NCL-00024890

> <CompoundSMILES>
BrC1=CN(CC(O)=O)N=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.7019   -2.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    1.0698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0957

> <CompoundCode>
NCL-00024387

> <CompoundSMILES>
O=C1N(CCOC)C=CC(Br)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.88

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.6747   -1.8126    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    2.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0958

> <CompoundCode>
NCL-00024665

> <CompoundSMILES>
BrC1=CC(OC)=C(CC(O)=O)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.9669   -1.2485    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0959

> <CompoundCode>
NCL-00024670

> <CompoundSMILES>
BrC1=CC(CO)=NC=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3439   -1.4390    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0960

> <CompoundCode>
NCL-00024674

> <CompoundSMILES>
BrC1=CC(COC)=NC=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.4932   -0.7685    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -1.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0961

> <CompoundCode>
NCL-00024662

> <CompoundSMILES>
BrC1=CC(OC)=C(CO)C=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8254    0.0221    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    1.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0962

> <CompoundCode>
NCL-00024667

> <CompoundSMILES>
BrC1=CC(O)=C(C(O)=O)C=C1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -3.4429   -1.7240    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    0.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    1.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0963

> <CompoundCode>
NCL-00024673

> <CompoundSMILES>
BrC1=CN(CCOC)N=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.0748   -2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.7032    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0964

> <CompoundCode>
NCL-00024672

> <CompoundSMILES>
O=C1N(CCO)C=CC(Br)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.66

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.4338   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    0.9554    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0965

> <CompoundCode>
NCL-00024773

> <CompoundSMILES>
O=C1N(CC(O)=O)C=CC(Br)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

 12 11  0  0  0  0  0  0  0  0999 V2000
   -5.4456   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    1.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    0.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903    1.1076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0966

> <CompoundCode>
NCL-00025345

> <CompoundSMILES>
CC(=O)NCC(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - unknown

$$$$

Generated by Molecular Materials Informatics

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8132    3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135    0.9246    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0968

> <CompoundCode>
NCL-00024907

> <CompoundSMILES>
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.94

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 16  0  0  0  0  0  0  0  0999 V2000
   -5.6099   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -3.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    2.9293    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0969

> <CompoundCode>
NCL-00024978

> <CompoundSMILES>
CC(=O)N[C@@H](CCCCN)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 13  0  0  0  0  0  0  0  0999 V2000
   -4.9581    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    0.1921    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0970

> <CompoundCode>
NCL-00025057

> <CompoundSMILES>
CC(=O)N[C@@H](CO)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.51

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 16  0  0  0  0  0  0  0  0999 V2000
   -5.3848    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -4.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    2.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0971

> <CompoundCode>
NCL-00025059

> <CompoundSMILES>
CC(=O)N[C@@H](CCC(=O)O)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.09

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.9026   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.4614    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0972

> <CompoundCode>
NCL-00025067

> <CompoundSMILES>
C[C@H](NC(=O)C)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 24 24  0  0  0  0  0  0  0  0999 V2000
   -9.4658   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1307   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710   -0.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    1.3695    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0973

> <CompoundCode>
NCL-00025267

> <CompoundSMILES>
CC(=O)NCCCC[C@H](NC(=O)C)C(=O)NCc1ccc(cc1)Br

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.1

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 14  0  0  0  0  0  0  0  0999 V2000
   -4.4792    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.0692    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0974

> <CompoundCode>
NCL-00024897

> <CompoundSMILES>
CC(C)C(NC(=O)C)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.25

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.0683    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.4824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.4228    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0975

> <CompoundCode>
NCL-00024976

> <CompoundSMILES>
CC[C@@H](C)[C@H](NC(=O)C)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6294   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608    0.5416    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0976

> <CompoundCode>
NCL-00024977

> <CompoundSMILES>
CC(=O)N1CCC[C@H]1C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.98

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 16  0  0  0  0  0  0  0  0999 V2000
   -5.3848    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -4.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -3.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    2.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.0821    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0979

> <CompoundCode>
NCL-00025065

> <CompoundSMILES>
CC(=O)N[C@@H](CCC(=O)N)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.01

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 20 19  0  0  0  0  0  0  0  0999 V2000
   -8.6247   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778    1.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -0.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756    0.6401    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0980

> <CompoundCode>
NCL-00025066

> <CompoundSMILES>
CC(=O)NCCCC[C@H](NC(=O)C)C(=O)NCC#CBr

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 15  0  0  0  0  0  0  0  0999 V2000
   -5.1741    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.8986    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
  2 16  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0982

> <CompoundCode>
NCL-00025413

> <CompoundSMILES>
CC(NC(CC(O)=O)C(NCC#CBr)=O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1754    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    1.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -0.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827   -1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3334    0.2415    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -2.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    0.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 15 21  2  0  0  0  0
  2 22  2  0  0  0  0
 10  6  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0983

> <CompoundCode>
NCL-00024982

> <CompoundSMILES>
CC(N[C@@H](CC1=CNC2=C1C=CC=C2)C(NCC#CBr)=O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.79

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.5707    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.0374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9786    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0319    0.8439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    6.9887    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6429    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    5.6897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    4.1897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    7.1897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 11 17  2  0  0  0  0
  2 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0984

> <CompoundCode>
NCL-00025550

> <CompoundSMILES>
CC(N[C@@H](CC1=C[NH2+]C=N1)C(NCC#CBr)=O)=O.O=C([O-])C(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 15  0  0  0  0  0  0  0  0999 V2000
   -5.1741    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506    0.8986    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
  2 16  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0985

> <CompoundCode>
NCL-00024906

> <CompoundSMILES>
CC(N[C@@H](CC(C)C)C(NCC#CBr)=O)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.37

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 24 22  0  0  0  0  0  0  0  0999 V2000
   -5.6099   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -3.8381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    2.9293    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    5.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    6.7284    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6429    5.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    5.4293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.9293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    6.9293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0986

> <CompoundCode>
NCL-00024978-002

> <CompoundSMILES>
CC(N[C@@H](CCCC[NH3+])C(NCC#CBr)=O)=O.O=C([O-])C(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.19

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 26 24  0  0  0  0  0  0  0  0999 V2000
   -5.8821   -1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -3.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    4.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    4.7574    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    0.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    5.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    7.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    8.5564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6429    7.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    7.2574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    5.7574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    8.7574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0987

> <CompoundCode>
NCL-00025551

> <CompoundSMILES>
CC(N[C@@H](CCCNC(N)=N)C(NCC#CBr)=O)=O.O=C([O-])C(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.6401   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0988

> <CompoundCode>
Z1245635875

> <CompoundSMILES>
NC1=CC(=O)NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.86

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0989

> <CompoundCode>
Z1250132521

> <CompoundSMILES>
BrC=1C=CC=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.71

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0990

> <CompoundCode>
Z1198386795

> <CompoundSMILES>
C1=CNN=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.57

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0992

> <CompoundCode>
Z1741966780

> <CompoundSMILES>
C=1C=NNC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0993

> <CompoundCode>
Z1201023052

> <CompoundSMILES>
Cl.O=C1N=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.17

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0994

> <CompoundCode>
Z57834050

> <CompoundSMILES>
C1CCNC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.35

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0996

> <CompoundCode>
Z1245537944

> <CompoundSMILES>
C1CNCCN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.96

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9989   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0997

> <CompoundCode>
Z1318268680

> <CompoundSMILES>
OC(=O)C1CCN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.53

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4142    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0998

> <CompoundCode>
Z425449766

> <CompoundSMILES>
O=S1(=O)CCN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x0999

> <CompoundCode>
Z940713508

> <CompoundSMILES>
O=C1CCCN1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  4  0  0  0  0  0  0  0  0999 V2000
   -2.0785    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1000

> <CompoundCode>
Z955123660

> <CompoundSMILES>
NCC(=O)O

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.78

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2975   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1001

> <CompoundCode>
Z166605460

> <CompoundSMILES>
OC(=O)C=1C=CSC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
   -2.8748   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1003

> <CompoundCode>
Z33546369

> <CompoundSMILES>
CCOC(=O)N

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.15

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
   -2.2332    0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1004

> <CompoundCode>
Z1259087003

> <CompoundSMILES>
OCC1CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1005

> <CompoundCode>
Z966690946

> <CompoundSMILES>
OC=1C=CC=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.74

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9989   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1006

> <CompoundCode>
Z33546656

> <CompoundSMILES>
NC(=O)C1CCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.24

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    2.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  6  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1007

> <CompoundCode>
Z1741961236

> <CompoundSMILES>
NC1=NC=CN1.NC1=NC=CN1.OS(=O)(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop broken

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1008

> <CompoundCode>
Z2935001239

> <CompoundSMILES>
Cl.O=C1CCNN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
   -2.4816   -0.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1009

> <CompoundCode>
Z56896153

> <CompoundSMILES>
NC(=O)CC#N

> <MountingResult>
OK: No comment:Melted

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
   -2.5981   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1010

> <CompoundCode>
Z1262398400

> <CompoundSMILES>
CC(=O)NC(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.96

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9989   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1011

> <CompoundCode>
Z1270212509

> <CompoundSMILES>
OC(=O)C1CCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.7

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1013

> <CompoundCode>
Z3235036808

> <CompoundSMILES>
O=C1CCON1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.75

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1014

> <CompoundCode>
Z1741971800

> <CompoundSMILES>
NC1CCCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1015

> <CompoundCode>
Z1741968196

> <CompoundSMILES>
NC=1N=CC=CN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.2686   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1016

> <CompoundCode>
Z1436620465

> <CompoundSMILES>
N#CC=1C=CON1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.26

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5086    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -1.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1017

> <CompoundCode>
Z1741972444

> <CompoundSMILES>
CC(C)C(=NO)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.82

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1018

> <CompoundCode>
Z3219959731

> <CompoundSMILES>
O=C1C=CC=NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.47

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1019

> <CompoundCode>
Z1480642703

> <CompoundSMILES>
NC=1C=CC=NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1020

> <CompoundCode>
Z1459435569

> <CompoundSMILES>
Cl.CC(N)CC(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.05

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9  4  1  0  0  0  0
M  HYD  2   1   1   2   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1021

> <CompoundCode>
Z2692604705

> <CompoundSMILES>
Cl.Cl.CN1C=NC(N)=C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.43

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1022

> <CompoundCode>
Z234893769

> <CompoundSMILES>
Cl.NC1=CSC(N)=N1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.8157    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1023

> <CompoundCode>
Z3225843273

> <CompoundSMILES>
OCC=1C=CNN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1024

> <CompoundCode>
Z1954800348

> <CompoundSMILES>
Cl.N=C1NCCCN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.33

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.2990   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1025

> <CompoundCode>
Z1954805639

> <CompoundSMILES>
OP(=O)(O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.87

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
   -2.5981    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1026

> <CompoundCode>
Z56887677

> <CompoundSMILES>
CC(C)NC(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1027

> <CompoundCode>
Z3234810942

> <CompoundSMILES>
Cl.C1COCCN1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  5  4  0  0  0  0  0  0  0  0999 V2000
   -2.0785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1029

> <CompoundCode>
Z955123616

> <CompoundSMILES>
CCC(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.73

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1030

> <CompoundCode>
Z56761437

> <CompoundSMILES>
CC1=NN=NN1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.33

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1031

> <CompoundCode>
Z1741976468

> <CompoundSMILES>
O=C1NCCN1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.54

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9989   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1032

> <CompoundCode>
Z1741980935

> <CompoundSMILES>
OB(O)C1CCC1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    2.6196    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1033

> <CompoundCode>
Z1245735215

> <CompoundSMILES>
N#CC1CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.89

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1034

> <CompoundCode>
Z1415893881

> <CompoundSMILES>
Cl.NC(=O)C1(N)CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.92

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1035

> <CompoundCode>
Z1741982441

> <CompoundSMILES>
CC(O)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
   -2.2332    0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1036

> <CompoundCode>
Z1198394159

> <CompoundSMILES>
NCC1CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.43

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1037

> <CompoundCode>
Z1741977082

> <CompoundSMILES>
CC(=O)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -1.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1038

> <CompoundCode>
Z1346385420

> <CompoundSMILES>
Cl.CNC(=O)[C@@H](C)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1039

> <CompoundCode>
Z3234814534

> <CompoundSMILES>
Cl.NC1CCNC1=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.4

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -1.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1040

> <CompoundCode>
Z1450533799

> <CompoundSMILES>
Cl.CC[C@H](N)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.08

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1041

> <CompoundCode>
Z1741975221

> <CompoundSMILES>
OC=1C=CN=NC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - no diffraction

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.8157    0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1042

> <CompoundCode>
Z1262255347

> <CompoundSMILES>
NCC=1C=CSC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.42

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1043

> <CompoundCode>
Z1262327449

> <CompoundSMILES>
Cl.OC1CNC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.85

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1044

> <CompoundCode>
Z1954800314

> <CompoundSMILES>
Cl.CC(N)C#C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
M  HYD  1   1   1
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1045

> <CompoundCode>
Z2301685688

> <CompoundSMILES>
Cl.N#CC1=CNC=N1

> <MountingResult>
OK: No comment:Cracked

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -1.6042   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1046

> <CompoundCode>
Z3235034972

> <CompoundSMILES>
O[C@H]1COC[C@H]1O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
2.99

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.4142    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1047

> <CompoundCode>
Z3234823734

> <CompoundSMILES>
O=S1(=O)CCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.8

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

  9  9  0  0  0  0  0  0  0  0999 V2000
   -4.0444    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1211

> <CompoundCode>
Z2856434786

> <CompoundSMILES>
CNCC=1C=CN=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.3176    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    1.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1212

> <CompoundCode>
Z2856434941

> <CompoundSMILES>
C[C@H](O)CNCC=1C=CC=2OCOC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.2

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.9809    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1213

> <CompoundCode>
Z1492796719

> <CompoundSMILES>
CC(=O)NC1CNC=2C=CC=CC2C1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.9952   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1214

> <CompoundCode>
Z1824511473

> <CompoundSMILES>
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.9

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.9808   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1215

> <CompoundCode>
Z1745658474

> <CompoundSMILES>
NC(=O)C=1C=NC(=NC1)C(F)(F)F

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.5661    1.7772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    1.1192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -0.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2  6  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1216

> <CompoundCode>
Z2856434925

> <CompoundSMILES>
ClC=1SN=NC1CN2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.9150   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -1.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1217

> <CompoundCode>
Z33546965

> <CompoundSMILES>
COC=1C=CC(=CC1)C(=O)NCC(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.8874    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -0.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1218

> <CompoundCode>
Z56755722

> <CompoundSMILES>
COC=1C=CC(=CC1)C(N)C(=O)O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.2089    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1219

> <CompoundCode>
Z1269638430

> <CompoundSMILES>
CC(=O)NCC1CNCCO1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.65

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 13 13  0  0  0  0  0  0  0  0999 V2000
   -4.0266    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    1.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -2.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1220

> <CompoundCode>
Z927400026

> <CompoundSMILES>
CC(C)C(N)C(=O)N1CCOCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.69

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.9544    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    0.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.1565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1221

> <CompoundCode>
Z1266823232

> <CompoundSMILES>
CNC(C)C=1SC(C)=NC1C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.67

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1222

> <CompoundCode>
Z1259341012

> <CompoundSMILES>
CC(N)C=1C=CC(=CC1)N2CCOCC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.83

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0009   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1223

> <CompoundCode>
Z1348559502

> <CompoundSMILES>
CNC1(CCCC1)C(=O)N

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.62

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.3521   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.1201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1224

> <CompoundCode>
Z1259161657

> <CompoundSMILES>
CNC1CCCCC1S(=O)(=O)C

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.77

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7908   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.7580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1225

> <CompoundCode>
Z1267773633

> <CompoundSMILES>
CCC1=NC=C(CNC)S1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.52

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.2986    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1227

> <CompoundCode>
Z212045094

> <CompoundSMILES>
CS(=O)(=O)NC1CCNCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.84

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.5817   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1228

> <CompoundCode>
Z1741794237

> <CompoundSMILES>
CC1CNCCN1CCO

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.5

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.4274    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 15  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1229

> <CompoundCode>
Z1430613384

> <CompoundSMILES>
CC=1C=CC(NC(=O)C2=CC=CO2)=CC1O

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.35

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.5427   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    2.7356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    1.2354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1230

> <CompoundCode>
Z31222641

> <CompoundSMILES>
CN(C)C=1N=CN=C2SC(C)=C(C)C12

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.68

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 12 13  0  0  0  0  0  0  0  0999 V2000
   -4.3264   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6  2  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1231

> <CompoundCode>
Z57791725

> <CompoundSMILES>
CC1=NC(=NO1)C=2C=CC=CC2

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
3.41

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.4541    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1232

> <CompoundCode>
Z1169060901

> <CompoundSMILES>
CNC1(CO)CCOCC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
2.33

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.9221   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -2.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    0.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
  7 15  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1233

> <CompoundCode>
Z57101343

> <CompoundSMILES>
CC=1C=CC(NC=2N=CN=C3NN=CC23)=CC1

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.27

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.3869   -1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -1.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    1.1626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1234

> <CompoundCode>
Z123970702

> <CompoundSMILES>
CC(C)(CO)NC(=O)NC=1C=CC(Cl)=CC1

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
success

> <DataProcessingResolutionHigh>
1.49

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.9204   -2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -0.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1293

> <CompoundCode>
T8325-5MG TDZD-8

> <CompoundSMILES>
O=C(N1CC2=CC=CC=C2)N(C)SC1=O

> <MountingResult>
OK: Crystalline:No comment

> <DataCollectionOutcome>
Failed - loop empty

$$$$

Generated by Molecular Materials Informatics

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0570    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.3791    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9  4  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1294

> <CompoundCode>
E3520-25MG EBSELEN

> <CompoundSMILES>
O=C1N(C2=CC=CC=C2)[Se]C3=CC=CC=C13

> <MountingResult>
OK: Precipitated:No comment

> <DataCollectionOutcome>
Failed - low resolution

> <DataProcessingResolutionHigh>
4.13

> <RefinementOutcome>
7 - Analysed & Rejected

$$$$

Generated by Molecular Materials Informatics

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.6401    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.5144    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12  2  1  0  0  0  0
  9  4  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <is_active>
false

> <CrystalName>
Mpro-x1295

> <CompoundCode>
SML0419-5MG EBSELEN OXIDE

> <CompoundSMILES>
O=[Se]1N(C2=CC=CC=C2)C(C3=C1C=CC=C3)=O

> <MountingResult>
OK: No comment:No comment

> <DataCollectionOutcome>
Failed - processing

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z90664455

> <CompoundSMILES>
CC(=O)N1CCC(N)CC1

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -6.7293    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434813

> <CompoundSMILES>
COCCNC1CCN(CC1)C(=O)C

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1267773591

> <CompoundSMILES>
C(C1CCOCC1)N2CCNCC2

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1005   -2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1396419547

> <CompoundSMILES>
CC1CCCC1NCCO

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
   -5.1132   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    2.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434938

> <CompoundSMILES>
COC=1C=CC=2NC=C(CN(C)C)C2C1

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.7979    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434917

> <CompoundSMILES>
COC=1C=CC(CN)=CC1OC

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 12 12  0  0  0  0  0  0  0  0999 V2000
   -4.3694   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.0710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1741966151

> <CompoundSMILES>
CS(=O)(=O)NCC1CCNCC1

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6353   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    2.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2  6  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1086293874

> <CompoundSMILES>
CC=1OC=CC1C(=O)NC=2C=C(ON2)C(C)(C)C

> <MountingResult>
FAIL: No comment:No comment

$$$$

Generated by Molecular Materials Informatics

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.8756   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -2.8333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z30802768

> <CompoundSMILES>
CC(C)(C)CC(=O)NC=1C=CC(F)=CC1F

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.2269   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1328078283

> <CompoundSMILES>
CC1(C)CN(C(=O)NCC2CC2)C1(C)C

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.6824   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434862

> <CompoundSMILES>
CC=1C=CC=C(CN2CCOCC2)C1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
   -5.9934    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -0.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.3449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8  3  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434868

> <CompoundSMILES>
CCN1CCC(CC1)NC=2C=CC=CC2F

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.5449    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z103740620

> <CompoundSMILES>
CC(C)N1CCCC(CO)C1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.8896    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -0.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    1.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10  6  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434849

> <CompoundSMILES>
CC(C)NCC1=NC(=NO1)C=2C=CC(C)=CC2

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

 17 18  0  0  0  0  0  0  0  0999 V2000
   -5.8242    1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    1.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 11  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1581680287

> <CompoundSMILES>
COC(=O)NC=1C=C(C)N(N1)C=2C=CC=CC2

> <MountingResult>
FAIL: Precipitated:Cracked

$$$$

Generated by Molecular Materials Informatics

 14 14  0  0  0  0  0  0  0  0999 V2000
   -5.3250    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    0.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434894

> <CompoundSMILES>
CC(C)NCC=1C=CC(=CC1)N(C)C

> <MountingResult>
Fail_Melted

$$$$

Generated by Molecular Materials Informatics

 11 11  0  0  0  0  0  0  0  0999 V2000
   -4.2089    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z2856434893

> <CompoundSMILES>
CC(O)CNC1CCCCC1

> <MountingResult>
Fail_Unpickable

$$$$

Generated by Molecular Materials Informatics

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.7546   -2.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    2.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
POB0065

> <CompoundSMILES>
O=C([C@@H]1[C@@H](C2=CC=CC=C2)CN(C(C)=O)C1)OC

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.1318   -1.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    1.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
POB0088

> <CompoundSMILES>
O=C(OC)C1(C2=CC=CC=N2)CCOCC1

> <MountingResult>
FAIL: Clear:Cracked

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.3512   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
POB0037

> <CompoundSMILES>
C[C@H]1[C@H](CO)CCCN1C

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.2809   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
POB0057

> <CompoundSMILES>
CN1CC(C)(CO)CCC1

> <MountingResult>
FAIL: Clear:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.6401   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1506115273

> <CompoundSMILES>
CN1CCC(O)C1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z57131035

> <CompoundSMILES>
O=C1CNC(=O)N1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z57127349

> <CompoundSMILES>
O=C1CCC(=O)N1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z275118248

> <CompoundSMILES>
NC=1C=CC=CN1

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1954801734

> <CompoundSMILES>
OC1CCCCC1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z56866006

> <CompoundSMILES>
NC1=NN=CN1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.7286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1198107508

> <CompoundSMILES>
C1CNCCOC1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z955123498

> <CompoundSMILES>
NC=1C=CN=CC1

> <MountingResult>
FAIL: No comment:No comment

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.8157    0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z57127565

> <CompoundSMILES>
NCC1CCCO1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z56968535

> <CompoundSMILES>
O=C1CNCCN1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z955123562

> <CompoundSMILES>
C1CCOC1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1201023039

> <CompoundSMILES>
O=C1CCCCN1

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  7  6  0  0  0  0  0  0  0  0999 V2000
   -2.9274    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z3219863192

> <CompoundSMILES>
CC(C)CCCN

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1245636370

> <CompoundSMILES>
C1=CNC=N1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z241119328

> <CompoundSMILES>
NC=1C=CNN1

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z940713324

> <CompoundSMILES>
C=1C=CN=CC1

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  6  5  0  0  0  0  0  0  0  0999 V2000
   -2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z59181971

> <CompoundSMILES>
CCC(=O)NO

> <MountingResult>
FAIL: No comment:Cracked

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.8157    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1333717631

> <CompoundSMILES>
OCC1CCCN1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  7  7  0  0  0  0  0  0  0  0999 V2000
   -2.8157    0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1962142017

> <CompoundSMILES>
NCC1=COC=N1

> <MountingResult>
FAIL: No comment:Melted

$$$$

Generated by Molecular Materials Informatics

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3133   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
> <is_active>
false

> <CompoundCode>
Z1741972704

> <CompoundSMILES>
NC=1C=CON1

> <MountingResult>
FAIL: No comment:Melted

$$$$
