
Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1172962440

> <MW>
464.00068000000005

> <PredMpro>
32.91783008707014

$$$$

Generated by Molecular Materials Informatics

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
477.84488

> <PredMpro>
30.83255407205559

$$$$

Generated by Molecular Materials Informatics

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
501.98069999999996

> <PredMpro>
30.61754041364006

$$$$

Generated by Molecular Materials Informatics

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3058249628

> <MW>
482.77858000000003

> <PredMpro>
30.19204669367218

$$$$

Generated by Molecular Materials Informatics

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
501.98069999999996

> <PredMpro>
30.04707236368994

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8136806651

> <MW>
518.0299000000001

> <PredMpro>
29.704675626966417

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8101360851

> <MW>
635.3327800000002

> <PredMpro>
29.67561024701616

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
342.84096

> <PredMpro>
29.400338764176666

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8420423255

> <MW>
417.90588319999995

> <PredMpro>
28.48880812545735

$$$$

Generated by Molecular Materials Informatics

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 26 27  2  0  0  0  0
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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-8595318607

> <MW>
407.87122

> <PredMpro>
28.240815107393196

$$$$

Generated by Molecular Materials Informatics

 24 26  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-8136806651

> <MW>
388.88948

> <PredMpro>
27.933000193230132

$$$$

Generated by Molecular Materials Informatics

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8420423255

> <MW>
454.94266319999986

> <PredMpro>
27.889400933543836

$$$$

Generated by Molecular Materials Informatics

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3058249628

> <MW>
455.9570800000001

> <PredMpro>
27.829691701354054

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3058249628

> <MW>
374.8580032

> <PredMpro>
27.821432251577903

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9994752898

> <MW>
391.89006320000004

> <PredMpro>
27.19167686247929

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8420423255

> <MW>
680.1240832000004

> <PredMpro>
27.185810490519394

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8420423255

> <MW>
513.0482432

> <PredMpro>
27.16889336613488

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4399124045

> <MW>
840.9452600000008

> <PredMpro>
27.08383559768364

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
609.24478

> <PredMpro>
27.044829914328634

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8556940286

> <MW>
484.0318399999999

> <PredMpro>
26.985296697219372

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5164519717

> <MW>
803.3740200000003

> <PredMpro>
26.691912812532312

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5867955165

> <MW>
526.0221032000001

> <PredMpro>
26.65635963794871

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8136806651

> <MW>
515.04588

> <PredMpro>
26.560584907060544

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519181883

> <MW>
548.0260832

> <PredMpro>
26.46829037283699

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9994752898

> <MW>
432.7381432

> <PredMpro>
26.34141362978527

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7459454711

> <MW>
987.0880000000011

> <PredMpro>
26.175797318543758

$$$$

Generated by Molecular Materials Informatics

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 16 29  1  0  0  0  0
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M  CHG  2  40   1  43  -1
M  END
> <mcule ID>
MCULE-1876557753

> <MW>
669.19078

> <PredMpro>
26.160470902209514

$$$$

Generated by Molecular Materials Informatics

 37 39  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
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 34 32  2  0  0  0  0
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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-3042145308

> <MW>
531.62442

> <PredMpro>
26.119459638659777

$$$$

Generated by Molecular Materials Informatics

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1 22  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-8556940286

> <MW>
387.88158

> <PredMpro>
25.899168746508607

$$$$

Generated by Molecular Materials Informatics

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
387.92618000000004

> <PredMpro>
25.847326792903097

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1172962440

> <MW>
312.85804

> <PredMpro>
25.821642155559964

$$$$

Generated by Molecular Materials Informatics

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3058249628

> <MW>
580.0943000000003

> <PredMpro>
25.77388522857477

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1573977960

> <MW>
525.1035999999999

> <PredMpro>
25.752703851562902

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8136806651

> <MW>
639.2998000000002

> <PredMpro>
25.743399087727294

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4069230688

> <MW>
846.0246800000002

> <PredMpro>
25.6731118736511

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8702742113

> <MW>
535.0106199999998

> <PredMpro>
25.64213315646029

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  47   1  48  -1
M  END
> <mcule ID>
MCULE-9010387854

> <MW>
711.7619200000003

> <PredMpro>
25.62115191861155

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1961127944

> <MW>
474.57142319999986

> <PredMpro>
25.55383400908632

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1  10  -1
M  END
> <mcule ID>
MCULE-5495120745

> <MW>
414.30618

> <PredMpro>
25.494607870037342

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   4  -1
M  END
> <mcule ID>
MCULE-9927934199

> <MW>
600.6879799999999

> <PredMpro>
25.33288461239225

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8420423255

> <MW>
500.8424191999998

> <PredMpro>
25.293799762778246

$$$$

Generated by Molecular Materials Informatics

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6177939190

> <MW>
673.2423800000003

> <PredMpro>
25.190426301272264

$$$$

Generated by Molecular Materials Informatics

 49 54  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5560746491

> <MW>
702.8891800000004

> <PredMpro>
25.142234489641375

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
457.7873632

> <PredMpro>
25.10375509697631

$$$$

Generated by Molecular Materials Informatics

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4130128710

> <MW>
598.1973800000002

> <PredMpro>
25.05443871315683

$$$$

Generated by Molecular Materials Informatics

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8595318607

> <MW>
526.0915200000001

> <PredMpro>
24.966813509379264

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-2094126006

> <MW>
674.8957000000001

> <PredMpro>
24.93355827490186

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7180076616

> <MW>
845.309923200001

> <PredMpro>
24.843331404114533

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1477366367

> <MW>
379.8825800000001

> <PredMpro>
24.840899460908833

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5979713133

> <MW>
439.53059999999994

> <PredMpro>
24.81863482534889

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-7466265270

> <MW>
625.1366000000003

> <PredMpro>
24.765759035369776

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8595318607

> <MW>
455.97532320000005

> <PredMpro>
24.738912852585713

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8595318607

> <MW>
406.97258

> <PredMpro>
24.695472532683393

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5432776606

> <MW>
756.9994600000007

> <PredMpro>
24.684507433252485

$$$$

Generated by Molecular Materials Informatics

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3058249628

> <MW>
538.9663896

> <PredMpro>
24.617401424287443

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8756446293

> <MW>
517.7070999999999

> <PredMpro>
24.6004992285093

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-8332010823

> <MW>
535.0355199999999

> <PredMpro>
24.589583674328356

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1427988130

> <MW>
742.8521496000003

> <PredMpro>
24.537123929732385

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8312383934

> <MW>
937.2311000000007

> <PredMpro>
24.527476965718016

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8101360851

> <MW>
454.77728000000013

> <PredMpro>
24.424329430067562

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-1051887578

> <MW>
517.6622799999999

> <PredMpro>
24.411725482514374

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6430167276

> <MW>
955.2276632000008

> <PredMpro>
24.387977062564236

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
505.0692199999998

> <PredMpro>
24.384442732552696

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3224443376

> <MW>
761.9298032000006

> <PredMpro>
24.326496424196847

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  16   1  25  -1
M  END
> <mcule ID>
MCULE-4542864158

> <MW>
767.8896200000005

> <PredMpro>
24.300476273079692

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8595318607

> <MW>
532.14092

> <PredMpro>
24.29504743571218

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3946429060

> <MW>
861.3589000000007

> <PredMpro>
24.21899103471227

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  19   1  30  -1
M  END
> <mcule ID>
MCULE-1591622868

> <MW>
769.8922600000006

> <PredMpro>
24.191106649717984

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6314522510

> <MW>
658.7638200000002

> <PredMpro>
24.14820146372174

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   7  -1
M  END
> <mcule ID>
MCULE-3241943803

> <MW>
529.0293999999999

> <PredMpro>
24.106451323352594

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
454.45615999999995

> <PredMpro>
24.090456271946355

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  42   1  43  -1
M  END
> <mcule ID>
MCULE-9174878286

> <MW>
628.6748600000002

> <PredMpro>
24.062263558365938

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6040599511

> <MW>
614.09236

> <PredMpro>
24.042422043375808

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6171510946

> <MW>
517.5945399999999

> <PredMpro>
24.009402135920382

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9994752898

> <MW>
546.0715063999999

> <PredMpro>
23.97822107502463

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  16   1  17   1  22  -1  23  -1
M  END
> <mcule ID>
MCULE-8569917773

> <MW>
626.03686

> <PredMpro>
23.911252560387748

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8405439510

> <MW>
539.1533999999998

> <PredMpro>
23.901970429544406

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8595318607

> <MW>
597.1943200000001

> <PredMpro>
23.90036793460458

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1107089231

> <MW>
814.7560600000002

> <PredMpro>
23.852000914090432

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   7  -1
M  END
> <mcule ID>
MCULE-4383488901

> <MW>
415.89322000000004

> <PredMpro>
23.85119662252447

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5986320222

> <MW>
397.89786000000004

> <PredMpro>
23.824799585325156

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1  10  -1
M  END
> <mcule ID>
MCULE-5495120745

> <MW>
516.0752399999999

> <PredMpro>
23.781877480148

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   7  -1
M  END
> <mcule ID>
MCULE-4383488901

> <MW>
464.9042400000001

> <PredMpro>
23.761510928674408

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357420012

> <MW>
421.94086000000004

> <PredMpro>
23.668456421866285

$$$$

Generated by Molecular Materials Informatics

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 30 35  2  0  0  0  0
  1 36  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
> <mcule ID>
MCULE-1367301029

> <MW>
684.8673000000006

> <PredMpro>
23.658126174650196

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8101360851

> <MW>
504.6184232

> <PredMpro>
23.48014440054531

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   8  -1
M  END
> <mcule ID>
MCULE-9257786861

> <MW>
813.8570200000007

> <PredMpro>
23.456935398787415

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  47   1  48  -1
M  END
> <mcule ID>
MCULE-8256202962

> <MW>
693.6771400000002

> <PredMpro>
23.437620196374223

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3760373803

> <MW>
879.3359600000003

> <PredMpro>
23.339174662440282

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9811471405

> <MW>
925.0616800000008

> <PredMpro>
23.328126147145394

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5954479022

> <MW>
435.9475199999998

> <PredMpro>
23.307543490695895

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5360625749

> <MW>
523.0462799999999

> <PredMpro>
23.284648918993014

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3020310171

> <MW>
649.8232600000001

> <PredMpro>
23.28238915758752

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4907197421

> <MW>
414.92838

> <PredMpro>
23.1906747970844

$$$$

Generated by Molecular Materials Informatics

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3772283103

> <MW>
508.69527999999985

> <PredMpro>
23.161609532344023

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3953864772

> <MW>
521.6509800000001

> <PredMpro>
23.14445430713132

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3042145308

> <MW>
483.5385599999999

> <PredMpro>
23.138896110552533

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4053118114

> <MW>
900.6193600000009

> <PredMpro>
23.03742269576464

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-4947682854

> <MW>
662.2561432000005

> <PredMpro>
23.036678929858528

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
994.6104632000006

> <PredMpro>
23.008230479103506

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4800187989

> <MW>
644.7438400000002

> <PredMpro>
23.00732959871012

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6226643365

> <MW>
800.8614800000004

> <PredMpro>
23.00454095670416

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9807273383

> <MW>
750.7153960000002

> <PredMpro>
22.913062257897373

$$$$

Generated by Molecular Materials Informatics

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 11  4  2  0  0  0  0
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 16  7  1  0  0  0  0
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 29 36  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-6920596053

> <MW>
694.8025200000002

> <PredMpro>
22.90081553691729

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  30   1  31  -1
M  END
> <mcule ID>
MCULE-5619959702

> <MW>
473.52206

> <PredMpro>
22.821959920837106

$$$$

Generated by Molecular Materials Informatics

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4027333797

> <MW>
418.33793999999995

> <PredMpro>
22.811564874975552

$$$$

Generated by Molecular Materials Informatics

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9626214245

> <MW>
544.6843199999998

> <PredMpro>
22.780791841179973

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1659807348

> <MW>
641.6935399999999

> <PredMpro>
22.76284831416575

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-9942984993

> <MW>
457.8919000000001

> <PredMpro>
22.706177362510985

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8450456285

> <MW>
770.8489032000003

> <PredMpro>
22.645850151072903

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2223310113

> <MW>
715.88464

> <PredMpro>
22.64387163374989

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9777611244

> <MW>
579.7764799999999

> <PredMpro>
22.639642680069528

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3079544911

> <MW>
665.9319200000004

> <PredMpro>
22.63478648712024

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8101360851

> <MW>
382.8865200000001

> <PredMpro>
22.583692636553877

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2258038292

> <MW>
727.3095432000003

> <PredMpro>
22.56693961920199

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7345042265

> <MW>
569.1378599999999

> <PredMpro>
22.565420094231623

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8256202962

> <MW>
767.8251800000004

> <PredMpro>
22.53789972102332

$$$$

Generated by Molecular Materials Informatics

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1  -1   2   1  10   1  11  -1
M  END
> <mcule ID>
MCULE-4598251144

> <MW>
506.5767399999998

> <PredMpro>
22.534520437210002

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
436.9704431999999

> <PredMpro>
22.518975960328692

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9994752898

> <MW>
352.88214000000005

> <PredMpro>
22.50149715251871

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  12   1  13  -1
M  END
> <mcule ID>
MCULE-9794986991

> <MW>
960.961300000001

> <PredMpro>
22.489459869847103

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2498579590

> <MW>
594.7878199999999

> <PredMpro>
22.476925091096117

$$$$

Generated by Molecular Materials Informatics

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 23 22  1  0  0  0  0
M  END
> <mcule ID>
MCULE-1172962440

> <MW>
417.99521999999996

> <PredMpro>
22.465919866721695

$$$$

Generated by Molecular Materials Informatics

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 11  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
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 18  6  1  0  0  0  0
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M  CHG  2   4   1  13  -1
M  END
> <mcule ID>
MCULE-6295832582

> <MW>
522.6374999999999

> <PredMpro>
22.44611204842041

$$$$

Generated by Molecular Materials Informatics

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
421.9591032

> <PredMpro>
22.43971037395522

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-3743704146

> <MW>
585.7148600000002

> <PredMpro>
22.43776531647146

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   4   1  13  -1
M  END
> <mcule ID>
MCULE-6295832582

> <MW>
429.48942000000005

> <PredMpro>
22.43768204770474

$$$$

Generated by Molecular Materials Informatics

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4601945714

> <MW>
482.0390999999998

> <PredMpro>
22.431731155244094

$$$$

Generated by Molecular Materials Informatics

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
370.89412

> <PredMpro>
22.42867231863142

$$$$

Generated by Molecular Materials Informatics

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   3   1   9  -1
M  END
> <mcule ID>
MCULE-3619983638

> <MW>
620.6776200000003

> <PredMpro>
22.423116247254573

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9701598323

> <MW>
518.0696599999999

> <PredMpro>
22.408411799158408

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  26  -1
M  END
> <mcule ID>
MCULE-8526619651

> <MW>
690.8288200000005

> <PredMpro>
22.39774443066387

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
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> <PredMpro>
22.381299520509696

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5042767149

> <MW>
524.6531600000001

> <PredMpro>
22.339913549138736

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7893586354

> <MW>
411.5370399999999

> <PredMpro>
22.338897363434143

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3734398766

> <MW>
616.7734999999999

> <PredMpro>
22.320195053784477

$$$$

Generated by Molecular Materials Informatics

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
629.00744

> <PredMpro>
22.29735879102763

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  41   1  42  -1
M  END
> <mcule ID>
MCULE-6843072061

> <MW>
657.8022000000001

> <PredMpro>
22.27737913776259

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  25   1  38  -1
M  END
> <mcule ID>
MCULE-3201769495

> <MW>
955.8591400000006

> <PredMpro>
22.274807008726746

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
468.3966199999999

> <PredMpro>
22.260830080654465

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8206581019

> <MW>
941.1142696000007

> <PredMpro>
22.21533484525518

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9563408161

> <MW>
892.0335200000005

> <PredMpro>
22.205186793478717

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4907197421

> <MW>
354.8333600000001

> <PredMpro>
22.200505808959353

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7777904943

> <MW>
617.6689232000002

> <PredMpro>
22.194269473953696

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6210572884

> <MW>
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> <PredMpro>
22.178830822911912

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7200491235

> <MW>
488.01718319999986

> <PredMpro>
22.158356938234977

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6226643365

> <MW>
595.7031064

> <PredMpro>
22.15125108337999

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7276472396

> <MW>
502.64763999999985

> <PredMpro>
22.151244942553994

$$$$

Generated by Molecular Materials Informatics

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5067586494

> <MW>
664.2091832000002

> <PredMpro>
22.129383463983533

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1871038012

> <MW>
395.42356639999997

> <PredMpro>
22.126580732152007

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6255548838

> <MW>
568.77376

> <PredMpro>
22.11731362131206

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1107089231

> <MW>
771.7560800000003

> <PredMpro>
22.10137095460502

$$$$

Generated by Molecular Materials Informatics

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2040907570

> <MW>
428.5477199999999

> <PredMpro>
22.08402100134584

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8756446293

> <MW>
548.6763199999999

> <PredMpro>
22.072998786886757

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1194734721

> <MW>
453.0377199999997

> <PredMpro>
22.063465070663018

$$$$

Generated by Molecular Materials Informatics

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6403209138

> <MW>
546.5942399999999

> <PredMpro>
22.05255643637739

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6843072061

> <MW>
529.1170599999999

> <PredMpro>
22.033040638418594

$$$$

Generated by Molecular Materials Informatics

 57 64  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2227178506

> <MW>
788.7779800000003

> <PredMpro>
22.03127608447106

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8405439510

> <MW>
649.8415032

> <PredMpro>
22.026290244097932

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8756446293

> <MW>
551.7954200000001

> <PredMpro>
22.02430838040325

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2258038292

> <MW>
591.14338

> <PredMpro>
22.009612748924962

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6441356418

> <MW>
605.0790000000001

> <PredMpro>
22.007889890622597

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7628213052

> <MW>
429.55562

> <PredMpro>
22.003461328259544

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3857180455

> <MW>
742.9481200000004

> <PredMpro>
21.99513250527858

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3395351249

> <MW>
717.8972200000004

> <PredMpro>
21.982527314424942

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
523.5887399999999

> <PredMpro>
21.97677694911871

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5532162814

> <MW>
945.0084000000008

> <PredMpro>
21.97417782413515

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1141326192

> <MW>
494.0697199999998

> <PredMpro>
21.94469466870675

$$$$

Generated by Molecular Materials Informatics

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-8303738935

> <MW>
456.98819999999984

> <PredMpro>
21.93080156986768

$$$$

Generated by Molecular Materials Informatics

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4357420012

> <MW>
573.0355432

> <PredMpro>
21.909643709617622

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4907197421

> <MW>
438.0047799999999

> <PredMpro>
21.90152714761222

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   8   1   9  -1
M  END
> <mcule ID>
MCULE-5111566026

> <MW>
453.51411999999993

> <PredMpro>
21.887445249961278

$$$$

Generated by Molecular Materials Informatics

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1172962440

> <MW>
430.95092

> <PredMpro>
21.873519761359404

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4034773942

> <MW>
613.1424632000005

> <PredMpro>
21.857095569220856

$$$$

Generated by Molecular Materials Informatics

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3379738859

> <MW>
601.0935999999999

> <PredMpro>
21.85125203724647

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7466265270

> <MW>
521.0089399999999

> <PredMpro>
21.82213411692688

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1532458313

> <MW>
487.90470639999995

> <PredMpro>
21.814448709580514

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2190445007

> <MW>
590.7329200000001

> <PredMpro>
21.811607878712465

$$$$

Generated by Molecular Materials Informatics

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1151155296

> <MW>
900.070463200001

> <PredMpro>
21.792668608286597

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6406027161

> <MW>
476.6121199999999

> <PredMpro>
21.79182654825997

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2665705690

> <MW>
535.72062

> <PredMpro>
21.782343916491353

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7954508583

> <MW>
628.73952

> <PredMpro>
21.780032847706497

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   8  -1
M  END
> <mcule ID>
MCULE-4614025824

> <MW>
633.7576600000003

> <PredMpro>
21.76201904921434

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1354584945

> <MW>
620.0870664000003

> <PredMpro>
21.747206043663727

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3015659779

> <MW>
687.6888600000003

> <PredMpro>
21.747185502196835

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5532162814

> <MW>
803.8837200000005

> <PredMpro>
21.733930035187445

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-1835706220

> <MW>
549.0406399999999

> <PredMpro>
21.72756278719912

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1831608271

> <MW>
547.6833631999998

> <PredMpro>
21.723224021569695

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
646.2385000000003

> <PredMpro>
21.720874109504575

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8655098305

> <MW>
443.5605999999999

> <PredMpro>
21.7110334418266

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1937258649

> <MW>
345.8250599999999

> <PredMpro>
21.70267092255063

$$$$

Generated by Molecular Materials Informatics

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 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  0  0  0  0
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 37 35  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <mcule ID>
MCULE-4410069623

> <MW>
558.0688600000002

> <PredMpro>
21.697947216986744

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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  1 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-3042145308

> <MW>
464.53521999999987

> <PredMpro>
21.66121209690747

$$$$

Generated by Molecular Materials Informatics

 50 56  0  0  0  0  0  0  0  0999 V2000
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 29 28  1  0  0  0  0
  6 20  1  0  0  0  0
 15  8  1  0  0  0  0
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 49 50  2  0  0  0  0
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M  CHG  2  37   1  38  -1
M  END
> <mcule ID>
MCULE-5196219887

> <MW>
726.8592432000003

> <PredMpro>
21.658661138070403

$$$$

Generated by Molecular Materials Informatics

 67 76  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  33   1  34  -1
M  END
> <mcule ID>
MCULE-9399774885

> <MW>
930.0350032000007

> <PredMpro>
21.653788487832912

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1884197982

> <MW>
678.8413400000004

> <PredMpro>
21.649090688592473

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-3743704146

> <MW>
546.5926999999999

> <PredMpro>
21.630086268635168

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9106050604

> <MW>
584.75148

> <PredMpro>
21.620945754472988

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-6515851614

> <MW>
630.1132200000001

> <PredMpro>
21.615473990605047

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-1000372271

> <MW>
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> <PredMpro>
21.611594801851798

$$$$

Generated by Molecular Materials Informatics

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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9807273383

> <MW>
669.0403959999999

> <PredMpro>
21.6074343679485

$$$$

Generated by Molecular Materials Informatics

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1477366367

> <MW>
384.8710664

> <PredMpro>
21.60392188790104

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2845805583

> <MW>
654.8048600000001

> <PredMpro>
21.597800008811237

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
522.0997399999999

> <PredMpro>
21.59417174422473

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   3   1  13  -1
M  END
> <mcule ID>
MCULE-5618195987

> <MW>
544.6430200000001

> <PredMpro>
21.59360512056834

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8451651877

> <MW>
630.7570200000001

> <PredMpro>
21.580206542278397

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9807273383

> <MW>
523.5609

> <PredMpro>
21.57638674560471

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1876557753

> <MW>
491.04593999999986

> <PredMpro>
21.56391357365063

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  51   1  52  -1
M  END
> <mcule ID>
MCULE-2463506668

> <MW>
784.2946632000002

> <PredMpro>
21.549414784682835

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9552488705

> <MW>
641.8259400000003

> <PredMpro>
21.549077046807877

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  34   1  35  -1
M  END
> <mcule ID>
MCULE-9399774885

> <MW>
702.1510632000005

> <PredMpro>
21.53744599123471

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
624.1684032000004

> <PredMpro>
21.53274704925207

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6840015140

> <MW>
621.7685032000004

> <PredMpro>
21.504162240344673

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  51   1  52  -1
M  END
> <mcule ID>
MCULE-2463506668

> <MW>
996.1130032000005

> <PredMpro>
21.498009992962047

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5532162814

> <MW>
938.8430400000005

> <PredMpro>
21.49722286443348

$$$$

Generated by Molecular Materials Informatics

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7318344302

> <MW>
611.1380799999998

> <PredMpro>
21.491997766996707

$$$$

Generated by Molecular Materials Informatics

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6173262104

> <MW>
416.5370199999999

> <PredMpro>
21.487876150897492

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1557544868

> <MW>
889.9862232000011

> <PredMpro>
21.480266010019914

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  53   1  54  -1
M  END
> <mcule ID>
MCULE-2637520598

> <MW>
827.2845400000008

> <PredMpro>
21.47593759381107

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5420544217

> <MW>
669.7036400000002

> <PredMpro>
21.46663328915852

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1835706220

> <MW>
535.5468399999999

> <PredMpro>
21.429785395729684

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8829357764

> <MW>
944.1312200000009

> <PredMpro>
21.426944758141072

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5340283634

> <MW>
587.7803200000001

> <PredMpro>
21.416642414065485

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4664239339

> <MW>
894.8220432000004

> <PredMpro>
21.412929299309994

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4493860031

> <MW>
919.0887464000012

> <PredMpro>
21.41150791426069

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5874895544

> <MW>
858.9357232000008

> <PredMpro>
21.38281833200618

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7338038035

> <MW>
515.0871799999999

> <PredMpro>
21.36870736772141

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9811471405

> <MW>
828.9129600000007

> <PredMpro>
21.367899142165943

$$$$

Generated by Molecular Materials Informatics

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3057385420

> <MW>
530.70754

> <PredMpro>
21.334029887868954

$$$$

Generated by Molecular Materials Informatics

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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 19 34  2  0  0  0  0
 18 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 15  1  0  0  0  0
M  END
> <mcule ID>
MCULE-5204595896

> <MW>
506.61649999999986

> <PredMpro>
21.322720310303353

$$$$

Generated by Molecular Materials Informatics

 29 31  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-3379738859

> <MW>
439.0111399999996

> <PredMpro>
21.307241006002947

$$$$

Generated by Molecular Materials Informatics

 49 51  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  27   1  30  -1  41  -1  42   1
M  END
> <mcule ID>
MCULE-9010387854

> <MW>
725.1266200000006

> <PredMpro>
21.306880917248794

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1119814585

> <MW>
531.9621632

> <PredMpro>
21.295605169409686

$$$$

Generated by Molecular Materials Informatics

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-2935047101

> <MW>
522.6158999999999

> <PredMpro>
21.29075947593476

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  28   1  33  -1
M  END
> <mcule ID>
MCULE-7487912031

> <MW>
596.7407200000004

> <PredMpro>
21.28920577422415

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1712647217

> <MW>
448.96619999999996

> <PredMpro>
21.27039003874878

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8350077788

> <MW>
474.63929999999993

> <PredMpro>
21.257389041911672

$$$$

Generated by Molecular Materials Informatics

 49 54  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8072425084

> <MW>
724.9560599999999

> <PredMpro>
21.246532342558606

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9454022894

> <MW>
895.9741000000005

> <PredMpro>
21.232014191910874

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8646412504

> <MW>
675.8771631999999

> <PredMpro>
21.228182516919027

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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 12  5  1  0  0  0  0
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M  CHG  2   1   1   7  -1
M  END
> <mcule ID>
MCULE-4383488901

> <MW>
466.86564639999995

> <PredMpro>
21.226185650404982

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6515851614

> <MW>
655.1624400000002

> <PredMpro>
21.21766433228788

$$$$

Generated by Molecular Materials Informatics

 49 52  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  29   1  30   1  35  -1  36  -1
M  END
> <mcule ID>
MCULE-1659807348

> <MW>
696.6810800000002

> <PredMpro>
21.216482356454428

$$$$

Generated by Molecular Materials Informatics

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  38   1  39  -1
M  END
> <mcule ID>
MCULE-3288014473

> <MW>
565.6406400000001

> <PredMpro>
21.216412804219278

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7400668085

> <MW>
592.61962

> <PredMpro>
21.21632212370942

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5986111928

> <MW>
682.5338000000002

> <PredMpro>
21.200926165190157

$$$$

Generated by Molecular Materials Informatics

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 52 53  1  0  0  0  0
 36 40  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <mcule ID>
MCULE-2354091367

> <MW>
758.8100032000001

> <PredMpro>
21.194663632753322

$$$$

Generated by Molecular Materials Informatics

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 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13 14  1  0  0  0  0
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 19  2  1  0  0  0  0
 16  3  1  0  0  0  0
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 21 27  1  0  0  0  0
M  END
> <mcule ID>
MCULE-5020605258

> <MW>
391.8238632000001

> <PredMpro>
21.19107195626731

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  32   1  33  -1
M  END
> <mcule ID>
MCULE-3591771473

> <MW>
748.8003232000005

> <PredMpro>
21.183428560491784

$$$$

Generated by Molecular Materials Informatics

 52 59  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8551519046

> <MW>
728.8451800000005

> <PredMpro>
21.16927904749464

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  33   1  34  -1
M  END
> <mcule ID>
MCULE-9399774885

> <MW>
913.3704232000008

> <PredMpro>
21.14580664715416

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1766282334

> <MW>
886.0950600000007

> <PredMpro>
21.135406920710274

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-3548919052

> <MW>
581.1055

> <PredMpro>
21.132963318421957

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3367739983

> <MW>
583.5415000000002

> <PredMpro>
21.12558123705887

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9063553036

> <MW>
524.0095799999999

> <PredMpro>
21.1234731241658

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8607615253

> <MW>
793.2816400000005

> <PredMpro>
21.121929398424808

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6542045517

> <MW>
498.5927399999999

> <PredMpro>
21.11173084236267

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7648977365

> <MW>
676.8254600000002

> <PredMpro>
21.105149868573893

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7988621455

> <MW>
447.6570199999998

> <PredMpro>
21.094611028187327

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4521759763

> <MW>
842.4367864000004

> <PredMpro>
21.089016589915197

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9719399220

> <MW>
432.53796

> <PredMpro>
21.08480987666434

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6210572884

> <MW>
639.2045600000002

> <PredMpro>
21.078239988079712

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1485955166

> <MW>
727.8043232000005

> <PredMpro>
21.069759404430535

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3841464692

> <MW>
624.7955

> <PredMpro>
21.06671491023767

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1304454308

> <MW>
663.7173600000001

> <PredMpro>
21.061806123774073

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3504436838

> <MW>
470.6075399999999

> <PredMpro>
21.051145335081713

$$$$

Generated by Molecular Materials Informatics

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4074853677

> <MW>
437.55623999999983

> <PredMpro>
21.046704499416002

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3129192773

> <MW>
499.64545999999984

> <PredMpro>
21.044080578716684

$$$$

Generated by Molecular Materials Informatics

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2367661883

> <MW>
659.1942000000003

> <PredMpro>
21.042950904359387

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6404519860

> <MW>
657.1056032

> <PredMpro>
21.040003342433938

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6628891800

> <MW>
491.6698199999997

> <PredMpro>
21.023626468542155

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   5   1   9  -1
M  END
> <mcule ID>
MCULE-8113068101

> <MW>
696.8184000000002

> <PredMpro>
21.01781202078637

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8205192826

> <MW>
736.9202600000006

> <PredMpro>
21.009901927319568

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3666305218

> <MW>
788.794683200001

> <PredMpro>
21.008265241504215

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3482030636

> <MW>
494.5412799999998

> <PredMpro>
21.006032055464907

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4262093905

> <MW>
567.74418

> <PredMpro>
21.004000626169024

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  32   1  41  -1
M  END
> <mcule ID>
MCULE-3331414566

> <MW>
996.9237200000007

> <PredMpro>
20.993683706567317

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6985197842

> <MW>
927.6339600000006

> <PredMpro>
20.992874868887775

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3322210955

> <MW>
702.7351000000003

> <PredMpro>
20.990480985565767

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9172555892

> <MW>
875.0857400000006

> <PredMpro>
20.986074314847578

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9937114616

> <MW>
480.60411999999997

> <PredMpro>
20.985222221812187

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9719399220

> <MW>
452.99619999999993

> <PredMpro>
20.98190483598911

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3294710920

> <MW>
699.7296200000005

> <PredMpro>
20.981230157926927

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  26   1  27   1  31  -1  32  -1
M  END
> <mcule ID>
MCULE-6628891800

> <MW>
540.9572799999999

> <PredMpro>
20.961570072991467

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3427510916

> <MW>
606.7371600000001

> <PredMpro>
20.952503648827904

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6717669393

> <MW>
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> <PredMpro>
20.951027223248612

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-9750676649

> <MW>
504.66682

> <PredMpro>
20.949513675469678

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-5497476414

> <MW>
986.124840000001

> <PredMpro>
20.948472710682413

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1573977960

> <MW>
607.76666

> <PredMpro>
20.924517371335128

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  10   1  11  -1
M  END
> <mcule ID>
MCULE-1071171061

> <MW>
514.98452

> <PredMpro>
20.922110930026808

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1772903690

> <MW>
622.1095200000001

> <PredMpro>
20.921886133860628

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8525761636

> <MW>
534.6481999999999

> <PredMpro>
20.919643301459203

$$$$

Generated by Molecular Materials Informatics

 54 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  49   1  50  -1
M  END
> <mcule ID>
MCULE-6314522510

> <MW>
754.8511800000002

> <PredMpro>
20.917101794500073

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4612656464

> <MW>
726.2122232

> <PredMpro>
20.9127993754005

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  24   1  25  -1  32  -1  33   1
M  END
> <mcule ID>
MCULE-1940547796

> <MW>
582.5850400000002

> <PredMpro>
20.906850498718015

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1331036102

> <MW>
749.9207

> <PredMpro>
20.894935770249834

$$$$

Generated by Molecular Materials Informatics

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  19   1  22  -1
M  END
> <mcule ID>
MCULE-2594820641

> <MW>
382.79886

> <PredMpro>
20.89174065550911

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7103381303

> <MW>
521.6494399999999

> <PredMpro>
20.88478317343025

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9839146753

> <MW>
470.60753999999986

> <PredMpro>
20.882098598841367

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9647421967

> <MW>
664.8130000000001

> <PredMpro>
20.82139685381195

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9455581533

> <MW>
466.59745999999996

> <PredMpro>
20.81737726923624

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7380963023

> <MW>
500.6103799999998

> <PredMpro>
20.8140170482943

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  40   1  41  -1
M  END
> <mcule ID>
MCULE-5620454526

> <MW>
899.1137400000008

> <PredMpro>
20.813300383984004

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-3828221563

> <MW>
511.59164

> <PredMpro>
20.802461973183394

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8088076027

> <MW>
693.9188800000005

> <PredMpro>
20.79609512179367

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7628213052

> <MW>
506.6164999999999

> <PredMpro>
20.795984220044367

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8675042068

> <MW>
770.9763232000003

> <PredMpro>
20.791535050046207

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  12   1  13  -1
M  END
> <mcule ID>
MCULE-7077442422

> <MW>
858.9190200000004

> <PredMpro>
20.77878093992669

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6040599511

> <MW>
537.5594463999998

> <PredMpro>
20.776646926855722

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3331519786

> <MW>
853.0619200000007

> <PredMpro>
20.775079989609882

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5376946331

> <MW>
621.76834

> <PredMpro>
20.77300371596334

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9135797867

> <MW>
636.7169200000001

> <PredMpro>
20.76131159483322

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5450716801

> <MW>
677.7869432000005

> <PredMpro>
20.746346641781265

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7345042265

> <MW>
790.8998464000005

> <PredMpro>
20.736373552836614

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519181883

> <MW>
435.8764232

> <PredMpro>
20.71554793246242

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5234900756

> <MW>
815.9571800000007

> <PredMpro>
20.71358303567465

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4664239339

> <MW>
746.2219232000001

> <PredMpro>
20.70853232446681

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7338038035

> <MW>
607.78482

> <PredMpro>
20.695631651012715

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1508762598

> <MW>
498.6375599999999

> <PredMpro>
20.694986440281212

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  49   1  57  -1
M  END
> <mcule ID>
MCULE-1149486532

> <MW>
935.9303800000006

> <PredMpro>
20.68423336504341

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2564598638

> <MW>
840.9684000000008

> <PredMpro>
20.684216245361345

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1772903690

> <MW>
745.9886632000001

> <PredMpro>
20.683442493926837

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6499431252

> <MW>
912.1308000000002

> <PredMpro>
20.681463119063967

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-7395778746

> <MW>
480.64211999999986

> <PredMpro>
20.681372946302805

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7409075858

> <MW>
611.71062

> <PredMpro>
20.65881785266251

$$$$

Generated by Molecular Materials Informatics

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3227848423

> <MW>
505.6714999999999

> <PredMpro>
20.65120304287521

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7115126511

> <MW>
479.97526319999986

> <PredMpro>
20.647013355483157

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9495425156

> <MW>
560.68372

> <PredMpro>
20.62151401531632

$$$$

Generated by Molecular Materials Informatics

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1149486532

> <MW>
527.9303199999998

> <PredMpro>
20.598225938759242

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5816330810

> <MW>
982.5433800000005

> <PredMpro>
20.596104333387103

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9189807171

> <MW>
497.6510400000001

> <PredMpro>
20.592746093131606

$$$$

Generated by Molecular Materials Informatics

 57 63  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   9  -1  55   1  56  -1
M  END
> <mcule ID>
MCULE-4110734275

> <MW>
800.7590496000004

> <PredMpro>
20.589678111763533

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1064498570

> <MW>
859.1573432000001

> <PredMpro>
20.581701606317523

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8747567872

> <MW>
478.62799999999993

> <PredMpro>
20.566632184973887

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6284282238

> <MW>
818.8239632000009

> <PredMpro>
20.558668503723617

$$$$

Generated by Molecular Materials Informatics

 43 48  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1873632320

> <MW>
637.1257000000004

> <PredMpro>
20.552673931031443

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8646412504

> <MW>
509.10419999999976

> <PredMpro>
20.53676078596715

$$$$

Generated by Molecular Materials Informatics

 55 60  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  40   1  43  -1
M  END
> <mcule ID>
MCULE-1876557753

> <MW>
795.9181264000001

> <PredMpro>
20.52583802898672

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4034773942

> <MW>
776.9396032000004

> <PredMpro>
20.524294172264344

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-2002309868

> <MW>
975.0907032000015

> <PredMpro>
20.523914727170087

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-4416426618

> <MW>
655.6920032000002

> <PredMpro>
20.51553717695615

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5939425928

> <MW>
437.98661999999996

> <PredMpro>
20.49512863174907

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4505863176

> <MW>
766.9678400000001

> <PredMpro>
20.470388472291887

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4907197421

> <MW>
718.2828600000005

> <PredMpro>
20.46727236579886

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8414320687

> <MW>
631.7267000000002

> <PredMpro>
20.46498287971789

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   8   1   9  -1
M  END
> <mcule ID>
MCULE-5111566026

> <MW>
559.5962999999999

> <PredMpro>
20.461038954607954

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1949649709

> <MW>
684.2716200000003

> <PredMpro>
20.45288088060104

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6288673617

> <MW>
419.49944

> <PredMpro>
20.4516726234378

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  31   1  39  -1
M  END
> <mcule ID>
MCULE-8325519375

> <MW>
682.2293000000005

> <PredMpro>
20.451314746982483

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6040599511

> <MW>
951.1388032000013

> <PredMpro>
20.444879926759935

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9572732714

> <MW>
668.2042600000003

> <PredMpro>
20.43843604482023

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2565794808

> <MW>
767.9541400000003

> <PredMpro>
20.437972410866497

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5830835840

> <MW>
521.1165199999999

> <PredMpro>
20.43151623460069

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2696022913

> <MW>
489.5612199999999

> <PredMpro>
20.431097170101957

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  27  -1  29   1
M  END
> <mcule ID>
MCULE-3204025996

> <MW>
729.6466792000001

> <PredMpro>
20.427624160125145

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2354091367

> <MW>
797.8014696000004

> <PredMpro>
20.425516863482457

$$$$

Generated by Molecular Materials Informatics

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4555892141

> <MW>
433.52777999999984

> <PredMpro>
20.424342326260504

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2651283282

> <MW>
692.7188200000002

> <PredMpro>
20.417414462230656

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  34  -1
M  END
> <mcule ID>
MCULE-6173262104

> <MW>
628.11894

> <PredMpro>
20.408756971396684

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-3953864772

> <MW>
582.7107000000002

> <PredMpro>
20.40373177476274

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  14   1  15  -1
M  END
> <mcule ID>
MCULE-8914799939

> <MW>
513.0299999999999

> <PredMpro>
20.398116477868474

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9326006927

> <MW>
563.1052432

> <PredMpro>
20.394473317819617

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5540931952

> <MW>
731.2138000000004

> <PredMpro>
20.393971279427603

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9994752898

> <MW>
435.99388000000005

> <PredMpro>
20.392090131960575

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  26   1  27   1  31  -1  32  -1
M  END
> <mcule ID>
MCULE-6628891800

> <MW>
633.65492

> <PredMpro>
20.383061187174057

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6330348164

> <MW>
572.1170400000001

> <PredMpro>
20.373945138175337

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8733950280

> <MW>
447.6139599999998

> <PredMpro>
20.363554243425583

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-6371806958

> <MW>
606.7340000000003

> <PredMpro>
20.352565713913997

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5174621517

> <MW>
438.04951999999986

> <PredMpro>
20.351810577907088

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2320528320

> <MW>
778.4440000000004

> <PredMpro>
20.348912289763092

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4612656464

> <MW>
785.8386432000002

> <PredMpro>
20.34832632960361

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6496211100

> <MW>
666.8288800000006

> <PredMpro>
20.34438547427997

$$$$

Generated by Molecular Materials Informatics

 65 71  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-3795729442

> <MW>
900.0522200000006

> <PredMpro>
20.3394743581975

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9892231487

> <MW>
409.91023999999993

> <PredMpro>
20.33828197901819

$$$$

Generated by Molecular Materials Informatics

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  29   1  30  -1
M  END
> <mcule ID>
MCULE-8169958905

> <MW>
591.6977599999999

> <PredMpro>
20.337515906846036

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9763684850

> <MW>
499.6256199999998

> <PredMpro>
20.33090440080941

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6044985277

> <MW>
620.7803632000001

> <PredMpro>
20.325901190881627

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5497476414

> <MW>
774.8840200000005

> <PredMpro>
20.324687429374098

$$$$

Generated by Molecular Materials Informatics

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3748642604

> <MW>
629.7673400000001

> <PredMpro>
20.31789845904543

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5510397438

> <MW>
538.72456

> <PredMpro>
20.310895209422622

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2580294657

> <MW>
477.01606

> <PredMpro>
20.308228135727482

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3925811854

> <MW>
687.8712400000003

> <PredMpro>
20.299034680920254

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7749986552

> <MW>
397.89786

> <PredMpro>
20.298331717262837

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4394172632

> <MW>
723.9199600000006

> <PredMpro>
20.292047782015057

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-9013788128

> <MW>
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> <PredMpro>
20.28318047069664

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8675042068

> <MW>
621.5845032000002

> <PredMpro>
20.279851586609574

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2304743357

> <MW>
549.72574

> <PredMpro>
20.276898249132355

$$$$

Generated by Molecular Materials Informatics

 55 61  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7363772663

> <MW>
799.7396832000003

> <PredMpro>
20.261662438471763

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9657064899

> <MW>
671.8122400000005

> <PredMpro>
20.25116014377956

$$$$

Generated by Molecular Materials Informatics

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  32  -1
M  END
> <mcule ID>
MCULE-4459212475

> <MW>
541.59932

> <PredMpro>
20.249646126117284

$$$$

Generated by Molecular Materials Informatics

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9750676649

> <MW>
475.5627

> <PredMpro>
20.232682053486382

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8893786440

> <MW>
874.0612200000006

> <PredMpro>
20.20730219933837

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519437076

> <MW>
633.3548199999999

> <PredMpro>
20.194426109816103

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-3029613637

> <MW>
956.1984200000007

> <PredMpro>
20.191419908738474

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   8   1   9  -1
M  END
> <mcule ID>
MCULE-9898369934

> <MW>
457.9514999999998

> <PredMpro>
20.191365547647894

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5479615057

> <MW>
847.1602200000005

> <PredMpro>
20.176193153866095

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   4   1  13  -1
M  END
> <mcule ID>
MCULE-6295832582

> <MW>
534.6017832

> <PredMpro>
20.168496686591713

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5144035109

> <MW>
707.8559832000005

> <PredMpro>
20.16841304855066

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1036521928

> <MW>
548.7160799999999

> <PredMpro>
20.16606582065176

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7583134294

> <MW>
670.7116200000003

> <PredMpro>
20.152105464673745

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6897005401

> <MW>
531.6458000000001

> <PredMpro>
20.150185472278878

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357480999

> <MW>
687.3334800000003

> <PredMpro>
20.149564915851812

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4127966996

> <MW>
460.9967399999998

> <PredMpro>
20.132036575970794

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7115126511

> <MW>
974.0445032000008

> <PredMpro>
20.118934885141858

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7115126511

> <MW>
600.0807232000001

> <PredMpro>
20.116680089544808

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3309772353

> <MW>
757.0146032

> <PredMpro>
20.109861124137552

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3787529546

> <MW>
568.1498000000001

> <PredMpro>
20.100784795127346

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4255643177

> <MW>
968.5549400000011

> <PredMpro>
20.097180581404402

$$$$

Generated by Molecular Materials Informatics

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M  CHG  3  13   1  14  -1  37   1
M  END
> <mcule ID>
MCULE-8280408519

> <MW>
955.5562200000015

> <PredMpro>
20.09481010338866

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   2   1  11  -1
M  END
> <mcule ID>
MCULE-7572895853

> <MW>
980.521040000001

> <PredMpro>
20.093290626658916

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6314522510

> <MW>
577.4905599999998

> <PredMpro>
20.086143137473087

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6040599511

> <MW>
562.68474

> <PredMpro>
20.085496115125437

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4914092227

> <MW>
630.6826264

> <PredMpro>
20.084342114539126

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5986320222

> <MW>
410.8885064

> <PredMpro>
20.08430391710448

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  54   1  55   1  59  -1  60  -1
M  END
> <mcule ID>
MCULE-2258038292

> <MW>
972.1015600000009

> <PredMpro>
20.08411504251836

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9807273383

> <MW>
607.7203800000001

> <PredMpro>
20.079714218559626

$$$$

Generated by Molecular Materials Informatics

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-3042145308

> <MW>
522.5464831999999

> <PredMpro>
20.075619611236267

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  18   1  22  -1
M  END
> <mcule ID>
MCULE-9887672114

> <MW>
798.9284200000005

> <PredMpro>
20.06729854202979

$$$$

Generated by Molecular Materials Informatics

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2719642497

> <MW>
721.2008200000002

> <PredMpro>
20.06279582260264

$$$$

Generated by Molecular Materials Informatics

 64 71  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5067586494

> <MW>
936.1489000000008

> <PredMpro>
20.05956638742442

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1072677510

> <MW>
467.58375999999987

> <PredMpro>
20.04662896073503

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6691747646

> <MW>
478.5369831999999

> <PredMpro>
20.044852267983796

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4202564699

> <MW>
977.5698400000006

> <PredMpro>
20.026292395608127

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6945047560

> <MW>
813.2976632000004

> <PredMpro>
20.02441335047681

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  17   1  18  -1
M  END
> <mcule ID>
MCULE-8692091721

> <MW>
503.5432263999998

> <PredMpro>
20.023117162413612

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5960896482

> <MW>
785.9015432000004

> <PredMpro>
20.01216283353814

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1563101447

> <MW>
582.54056

> <PredMpro>
20.010319370261143

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7318344302

> <MW>
713.7793664000001

> <PredMpro>
20.003184808515947

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  33   1  34  -1
M  END
> <mcule ID>
MCULE-9399774885

> <MW>
823.6860832000006

> <PredMpro>
19.999213142817528

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3552355152

> <MW>
978.5928200000006

> <PredMpro>
19.99890427525044

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2797105493

> <MW>
496.68457999999987

> <PredMpro>
19.99428655912266

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4947682854

> <MW>
874.2795632000002

> <PredMpro>
19.981258118245165

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  45   1  46  -1
M  END
> <mcule ID>
MCULE-7628213052

> <MW>
667.7987800000002

> <PredMpro>
19.974494282822334

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4461905525

> <MW>
510.67139999999984

> <PredMpro>
19.972160944102484

$$$$

Generated by Molecular Materials Informatics

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4821068677

> <MW>
577.6530200000002

> <PredMpro>
19.970761671613555

$$$$

Generated by Molecular Materials Informatics

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-1347738762

> <MW>
651.1540400000001

> <PredMpro>
19.970176508657634

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  10   1  11  -1
M  END
> <mcule ID>
MCULE-1071171061

> <MW>
653.1516200000005

> <PredMpro>
19.967303848393108

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   9   1  10  -1
M  END
> <mcule ID>
MCULE-1941671333

> <MW>
455.4324663999997

> <PredMpro>
19.95347761532711

$$$$

Generated by Molecular Materials Informatics

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3261494294

> <MW>
485.03805999999986

> <PredMpro>
19.95236702018955

$$$$

Generated by Molecular Materials Informatics

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2027043633

> <MW>
528.0197400000002

> <PredMpro>
19.95186281849588

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  32  -1
M  END
> <mcule ID>
MCULE-7301674281

> <MW>
536.9387831999999

> <PredMpro>
19.93543271455287

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  34   1  35  -1
M  END
> <mcule ID>
MCULE-1354584945

> <MW>
520.9873399999998

> <PredMpro>
19.93103389283416

$$$$

Generated by Molecular Materials Informatics

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-3084255902

> <MW>
671.6948432000004

> <PredMpro>
19.927375111901885

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7266802463

> <MW>
920.9177032000007

> <PredMpro>
19.922962959543842

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  34  -1
M  END
> <mcule ID>
MCULE-6173262104

> <MW>
545.0071999999999

> <PredMpro>
19.922696791552706

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7768521227

> <MW>
635.7503200000004

> <PredMpro>
19.920292814090345

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5520766035

> <MW>
501.04075999999986

> <PredMpro>
19.913967809151355

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6897005401

> <MW>
421.3081800000001

> <PredMpro>
19.90743976620128

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-3447520654

> <MW>
610.20794

> <PredMpro>
19.892693769704493

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8272228693

> <MW>
837.9763232000012

> <PredMpro>
19.887960812059834

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2139957566

> <MW>
619.79882

> <PredMpro>
19.886371596747363

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  39   1  40  -1
M  END
> <mcule ID>
MCULE-7440774693

> <MW>
861.9166632000007

> <PredMpro>
19.884723895028852

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5351735370

> <MW>
783.0674000000005

> <PredMpro>
19.87392237993691

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1117480538

> <MW>
884.9218864000009

> <PredMpro>
19.87351873151825

$$$$

Generated by Molecular Materials Informatics

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 40 41  1  0  0  0  0
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 48 50  2  0  0  0  0
M  END
> <mcule ID>
MCULE-6691051305

> <MW>
687.8032800000003

> <PredMpro>
19.85220863389312

$$$$

Generated by Molecular Materials Informatics

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  27   1  30  -1  41  -1  42   1
M  END
> <mcule ID>
MCULE-9010387854

> <MW>
842.2745000000008

> <PredMpro>
19.848807795739617

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1236171281

> <MW>
474.5995399999998

> <PredMpro>
19.846478412074784

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8020615407

> <MW>
524.6500231999997

> <PredMpro>
19.84507166073658

$$$$

Generated by Molecular Materials Informatics

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23   1  31  -1
M  END
> <mcule ID>
MCULE-5641229578

> <MW>
591.6166999999999

> <PredMpro>
19.82971557510182

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9071210385

> <MW>
828.9976800000003

> <PredMpro>
19.826745669158406

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  44   1  53  -1
M  END
> <mcule ID>
MCULE-7459454711

> <MW>
871.9327800000007

> <PredMpro>
19.81682626436528

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8576611216

> <MW>
768.1145632000005

> <PredMpro>
19.81347744563438

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4521759763

> <MW>
802.3729264000002

> <PredMpro>
19.81046579761158

$$$$

Generated by Molecular Materials Informatics

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  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
  2 28  2  0  0  0  0
  1 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 33 39  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-1940547796

> <MW>
574.0053599999999

> <PredMpro>
19.802159016990583

$$$$

Generated by Molecular Materials Informatics

 47 52  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
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  2 18  1  0  0  0  0
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 41 37  2  0  0  0  0
 22 34  2  0  0  0  0
M  CHG  2  27   1  38  -1
M  END
> <mcule ID>
MCULE-2628918028

> <MW>
662.6664000000002

> <PredMpro>
19.799149511824105

$$$$

Generated by Molecular Materials Informatics

 26 27  0  0  0  0  0  0  0  0999 V2000
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 11 10  1  0  0  0  0
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M  CHG  4  16   1  17   1  22  -1  23  -1
M  END
> <mcule ID>
MCULE-8569917773

> <MW>
405.1901599999999

> <PredMpro>
19.798734331437306

$$$$

Generated by Molecular Materials Informatics

 25 27  0  0  0  0  0  0  0  0999 V2000
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 14  4  2  0  0  0  0
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 24 25  2  0  0  0  0
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M  CHG  2  18   1  21  -1
M  END
> <mcule ID>
MCULE-5538323757

> <MW>
359.80681999999996

> <PredMpro>
19.79715520089628

$$$$

Generated by Molecular Materials Informatics

 60 67  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  27   1  34  -1
M  END
> <mcule ID>
MCULE-4233073915

> <MW>
852.9775600000011

> <PredMpro>
19.7849020718655

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6221093280

> <MW>
818.3142400000008

> <PredMpro>
19.750134340038972

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8556940286

> <MW>
456.51475999999997

> <PredMpro>
19.747729769793345

$$$$

Generated by Molecular Materials Informatics

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8637407635

> <MW>
471.57245999999986

> <PredMpro>
19.746352368082086

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8119296305

> <MW>
391.91817999999995

> <PredMpro>
19.74386977507715

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5538323757

> <MW>
370.87251999999984

> <PredMpro>
19.736972152548876

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6574464576

> <MW>
943.163000000001

> <PredMpro>
19.730310586321146

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7487912031

> <MW>
464.64271999999994

> <PredMpro>
19.728347596397093

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-1024552569

> <MW>
545.50378

> <PredMpro>
19.72357465147636

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9750676649

> <MW>
626.83122

> <PredMpro>
19.722471844713166

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   2   1   7  -1
M  END
> <mcule ID>
MCULE-3732769928

> <MW>
714.2329400000001

> <PredMpro>
19.72236541725148

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7449249391

> <MW>
569.5562199999998

> <PredMpro>
19.719362240115693

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3772878057

> <MW>
440.58155999999997

> <PredMpro>
19.716585624081844

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1102334514

> <MW>
483.62291999999974

> <PredMpro>
19.711598958263757

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-7513683180

> <MW>
536.6656199999999

> <PredMpro>
19.709689860381463

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-4706975231

> <MW>
542.1158199999999

> <PredMpro>
19.707975713734914

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  68   1  69  -1
M  END
> <mcule ID>
MCULE-5056674659

> <MW>
954.1475000000008

> <PredMpro>
19.698045723455227

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7154102985

> <MW>
461.57587999999987

> <PredMpro>
19.6966010633908

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7888250282

> <MW>
395.49963999999983

> <PredMpro>
19.693956303589697

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5764520666

> <MW>
875.0294400000008

> <PredMpro>
19.687823887756387

$$$$

Generated by Molecular Materials Informatics

 64 72  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5994030165

> <MW>
885.019363200001

> <PredMpro>
19.684021028881254

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4666869488

> <MW>
625.7835599999999

> <PredMpro>
19.682554325240265

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7458617068

> <MW>
536.0401999999999

> <PredMpro>
19.681323296445846

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7338039132

> <MW>
464.93426639999984

> <PredMpro>
19.68030379053175

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6745009850

> <MW>
474.7565799999999

> <PredMpro>
19.675334776449997

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9288055782

> <MW>
615.1018800000002

> <PredMpro>
19.674321494161664

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-9918991788

> <MW>
529.0078

> <PredMpro>
19.66973235059853

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6385238244

> <MW>
754.9323232000005

> <PredMpro>
19.66939226946258

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8556940286

> <MW>
466.5941599999999

> <PredMpro>
19.664796203707652

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  16   1  17  -1
M  END
> <mcule ID>
MCULE-6552204620

> <MW>
542.9832064

> <PredMpro>
19.664036571338062

$$$$

Generated by Molecular Materials Informatics

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 14  8  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-9211539071

> <MW>
492.4429199999999

> <PredMpro>
19.660787353518003

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4128808255

> <MW>
478.6063999999998

> <PredMpro>
19.659853710429722

$$$$

Generated by Molecular Materials Informatics

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2594820641

> <MW>
433.88866

> <PredMpro>
19.65550277613909

$$$$

Generated by Molecular Materials Informatics

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  4  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-7105296263

> <MW>
483.04531999999983

> <PredMpro>
19.642069089752464

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8913301579

> <MW>
514.5922231999998

> <PredMpro>
19.63703377158581

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2563404595

> <MW>
857.9740200000006

> <PredMpro>
19.636267171310852

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8307766355

> <MW>
475.77472999999986

> <PredMpro>
19.633272242918522

$$$$

Generated by Molecular Materials Informatics

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 32 37  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <mcule ID>
MCULE-7822597888

> <MW>
680.7924800000001

> <PredMpro>
19.632133313202548

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  14   1  15  -1
M  END
> <mcule ID>
MCULE-1376971001

> <MW>
506.98235999999986

> <PredMpro>
19.62617909435707

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   5   1  13  -1
M  END
> <mcule ID>
MCULE-5689444358

> <MW>
626.6540832000004

> <PredMpro>
19.62393728717925

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  28   1  29  -1
M  END
> <mcule ID>
MCULE-6261795084

> <MW>
754.2521200000004

> <PredMpro>
19.620400399635198

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1964467240

> <MW>
625.8449200000005

> <PredMpro>
19.619413310589994

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1252070090

> <MW>
457.54587999999984

> <PredMpro>
19.618297219214746

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5538323757

> <MW>
374.8794632

> <PredMpro>
19.61361034597109

$$$$

Generated by Molecular Materials Informatics

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 35 31  1  0  0  0  0
M  END
> <mcule ID>
MCULE-3309772353

> <MW>
525.9128432

> <PredMpro>
19.61314254844977

$$$$

Generated by Molecular Materials Informatics

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 49 51  2  0  0  0  0
M  CHG  2  49   1  50  -1
M  END
> <mcule ID>
MCULE-1772903690

> <MW>
736.8111400000005

> <PredMpro>
19.61254907384395

$$$$

Generated by Molecular Materials Informatics

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6295832582

> <MW>
575.6785200000003

> <PredMpro>
19.59801704220897

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4646305121

> <MW>
572.74078

> <PredMpro>
19.596035574302743

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4053118114

> <MW>
554.28686

> <PredMpro>
19.59206199181

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1226726831

> <MW>
659.2158000000003

> <PredMpro>
19.585380700663208

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9236063924

> <MW>
561.56912

> <PredMpro>
19.58150482288977

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1660186816

> <MW>
500.4312999999999

> <PredMpro>
19.577058215215587

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  29  -1
M  END
> <mcule ID>
MCULE-4691167156

> <MW>
790.9296400000004

> <PredMpro>
19.573172088319033

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6391581563

> <MW>
642.7661000000005

> <PredMpro>
19.571463129540643

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  31   1  32   1  37  -1  38  -1
M  END
> <mcule ID>
MCULE-9873127406

> <MW>
658.7041400000004

> <PredMpro>
19.570475700952493

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  11   1  12  -1
M  END
> <mcule ID>
MCULE-7972167718

> <MW>
665.75968

> <PredMpro>
19.569584890825304

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7598070621

> <MW>
696.8333432000004

> <PredMpro>
19.569435718685632

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3767787566

> <MW>
372.90999999999974

> <PredMpro>
19.564302584261984

$$$$

Generated by Molecular Materials Informatics

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8409575497

> <MW>
574.73352

> <PredMpro>
19.560716354417153

$$$$

Generated by Molecular Materials Informatics

 37 41  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 15  9  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-4631666082

> <MW>
536.70868

> <PredMpro>
19.559990720334977

$$$$

Generated by Molecular Materials Informatics

 26 27  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-6479587148

> <MW>
408.9438599999998

> <PredMpro>
19.554110095587976

$$$$

Generated by Molecular Materials Informatics

 56 63  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  35   1  36  -1
M  END
> <mcule ID>
MCULE-9778819920

> <MW>
768.8395400000002

> <PredMpro>
19.5473831651614

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8862582877

> <MW>
912.066220000001

> <PredMpro>
19.5468238101247

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5870487519

> <MW>
465.0284999999999

> <PredMpro>
19.543746657453593

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7031188218

> <MW>
500.45113999999984

> <PredMpro>
19.54221529635046

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6918970201

> <MW>
708.8258000000002

> <PredMpro>
19.54147080764453

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1479608922

> <MW>
880.0542464000006

> <PredMpro>
19.540574887630004

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9463564331

> <MW>
604.7595

> <PredMpro>
19.53642885290349

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  32   1  41  -1
M  END
> <mcule ID>
MCULE-7734253699

> <MW>
739.1960400000003

> <PredMpro>
19.525830499973008

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3866009860

> <MW>
481.60703999999987

> <PredMpro>
19.521357323477478

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1346045469

> <MW>
486.6102399999999

> <PredMpro>
19.520677405707758

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6553265962

> <MW>
670.80096

> <PredMpro>
19.518226125731513

$$$$

Generated by Molecular Materials Informatics

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5986320222

> <MW>
521.0470199999999

> <PredMpro>
19.51225025552604

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3375498709

> <MW>
666.8719400000003

> <PredMpro>
19.50967722666851

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6598256736

> <MW>
654.82148

> <PredMpro>
19.506113311031683

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8698204678

> <MW>
855.0364200000005

> <PredMpro>
19.504833099779127

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6536803087

> <MW>
438.5425399999998

> <PredMpro>
19.504232586377405

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-2303227800

> <MW>
967.0817400000008

> <PredMpro>
19.504121593807504

$$$$

Generated by Molecular Materials Informatics

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1175527670

> <MW>
510.0509599999998

> <PredMpro>
19.493978420894223

$$$$

Generated by Molecular Materials Informatics

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 41 42  2  0  0  0  0
M  END
> <mcule ID>
MCULE-2223310113

> <MW>
617.1592799999999

> <PredMpro>
19.493601185086057

$$$$

Generated by Molecular Materials Informatics

 48 54  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7743175762

> <MW>
691.2112432

> <PredMpro>
19.49092909730194

$$$$

Generated by Molecular Materials Informatics

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21  -1  23   1
M  END
> <mcule ID>
MCULE-5943987476

> <MW>
464.3433999999999

> <PredMpro>
19.488366252148424

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3322210955

> <MW>
696.6826200000006

> <PredMpro>
19.486207532124716

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7628213052

> <MW>
490.64024

> <PredMpro>
19.48431454377771

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3338201954

> <MW>
471.97807999999986

> <PredMpro>
19.480525590810924

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1642890708

> <MW>
689.7480664000001

> <PredMpro>
19.479963856135345

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6878546306

> <MW>
832.8273232000008

> <PredMpro>
19.478450186577533

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5262188114

> <MW>
996.5569832000007

> <PredMpro>
19.478050704713365

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4439844858

> <MW>
975.1435000000009

> <PredMpro>
19.476650856625984

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1034839640

> <MW>
431.9323799999999

> <PredMpro>
19.47556623118671

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3431669931

> <MW>
521.0304

> <PredMpro>
19.472813632498777

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9002861951

> <MW>
594.7232432000004

> <PredMpro>
19.472477564868292

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6119556580

> <MW>
509.44854

> <PredMpro>
19.47182656640793

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   7   1   8  -1
M  END
> <mcule ID>
MCULE-8648525195

> <MW>
719.7709096000004

> <PredMpro>
19.470873160160824

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7194953446

> <MW>
613.0961864

> <PredMpro>
19.46887339335295

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-4425489401

> <MW>
805.8367000000007

> <PredMpro>
19.4638228755616

$$$$

Generated by Molecular Materials Informatics

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8647738892

> <MW>
449.97409999999996

> <PredMpro>
19.458863096812838

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  34   1  35  -1
M  END
> <mcule ID>
MCULE-4524950259

> <MW>
808.8770432000005

> <PredMpro>
19.45269499578657

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1163622288

> <MW>
576.72948

> <PredMpro>
19.45256409569141

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2651283282

> <MW>
885.9611200000008

> <PredMpro>
19.452303204322945

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9912786919

> <MW>
385.48652

> <PredMpro>
19.443628704211513

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6493037904

> <MW>
393.86455999999987

> <PredMpro>
19.43917293065986

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  37   1  38  -1  42   1  43  -1
M  END
> <mcule ID>
MCULE-4171708807

> <MW>
685.7048000000004

> <PredMpro>
19.439041262533024

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3588700193

> <MW>
958.1296000000009

> <PredMpro>
19.43883817970203

$$$$

Generated by Molecular Materials Informatics

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  35   1  36  -1
M  END
> <mcule ID>
MCULE-1569334321

> <MW>
540.6145600000001

> <PredMpro>
19.437183339040857

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8119341298

> <MW>
453.5937231999999

> <PredMpro>
19.433316059704026

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1749369855

> <MW>
578.76696

> <PredMpro>
19.433053884499433

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5160039737

> <MW>
478.5864799999998

> <PredMpro>
19.429427786309375

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
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> <MW>
479.5663431999999

> <PredMpro>
19.42592737685562

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6700382061

> <MW>
752.9363632000004

> <PredMpro>
19.42501171035304

$$$$

Generated by Molecular Materials Informatics

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 16 15  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
> <mcule ID>
MCULE-7135769474

> <MW>
459.0455199999999

> <PredMpro>
19.421212836274204

$$$$

Generated by Molecular Materials Informatics

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 39 40  1  0  0  0  0
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M  CHG  2  19   1  20  -1
M  END
> <mcule ID>
MCULE-9689194211

> <MW>
640.7518400000005

> <PredMpro>
19.4180828147703

$$$$

Generated by Molecular Materials Informatics

 61 68  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  51   1  52  -1
M  END
> <mcule ID>
MCULE-3857180455

> <MW>
876.9939832000005

> <PredMpro>
19.416762681256966

$$$$

Generated by Molecular Materials Informatics

 66 72  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  55   1  56  -1  60   1  61  -1
M  END
> <mcule ID>
MCULE-2131995527

> <MW>
915.8826800000006

> <PredMpro>
19.416068363267478

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1274279966

> <MW>
725.1845432000002

> <PredMpro>
19.410868569572507

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1381033859

> <MW>
995.0124928000008

> <PredMpro>
19.409632524694562

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3953864772

> <MW>
434.5074800000001

> <PredMpro>
19.40887539799436

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3126037896

> <MW>
513.0730599999999

> <PredMpro>
19.404658985023595

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1058370475

> <MW>
472.57705999999985

> <PredMpro>
19.404572925136378

$$$$

Generated by Molecular Materials Informatics

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9818153531

> <MW>
422.85774319999996

> <PredMpro>
19.4034575765597

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6211093482

> <MW>
673.2671400000003

> <PredMpro>
19.403170949474998

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9157862086

> <MW>
478.5169799999998

> <PredMpro>
19.402176767353772

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3683474395

> <MW>
537.0728599999998

> <PredMpro>
19.399052938767245

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4027315523

> <MW>
588.1379000000002

> <PredMpro>
19.392851324430552

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4601945714

> <MW>
617.6007

> <PredMpro>
19.386057822546736

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  42   1  43  -1
M  END
> <mcule ID>
MCULE-3987751333

> <MW>
654.1131600000002

> <PredMpro>
19.385401025418208

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519181883

> <MW>
423.95184319999987

> <PredMpro>
19.38051277795283

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7115126511

> <MW>
739.8348632000003

> <PredMpro>
19.377188968576043

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1378339735

> <MW>
671.8071800000002

> <PredMpro>
19.377100088242866

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8702742113

> <MW>
431.9341399999998

> <PredMpro>
19.376676459291993

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519437076

> <MW>
773.9218199999999

> <PredMpro>
19.373790373675224

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  20   1  21  -1
M  END
> <mcule ID>
MCULE-2346876974

> <MW>
973.6466400000005

> <PredMpro>
19.36730481157343

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5219270443

> <MW>
880.0426600000003

> <PredMpro>
19.352962718034753

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9842238408

> <MW>
506.6429399999998

> <PredMpro>
19.351735700183895

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8246549099

> <MW>
827.4517200000005

> <PredMpro>
19.34414311161896

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1876557753

> <MW>
485.64209999999986

> <PredMpro>
19.33991755467452

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2533254168

> <MW>
500.60540319999996

> <PredMpro>
19.330016124304098

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  28   1  36  -1
M  END
> <mcule ID>
MCULE-1416619619

> <MW>
809.56223

> <PredMpro>
19.325337664186144

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5306620028

> <MW>
500.03277999999995

> <PredMpro>
19.322745746758482

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  51   1  58  -1
M  END
> <mcule ID>
MCULE-1253473833

> <MW>
942.0523600000008

> <PredMpro>
19.321120913381105

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9191920624

> <MW>
677.8100000000002

> <PredMpro>
19.318773629042557

$$$$

Generated by Molecular Materials Informatics

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7321422784

> <MW>
667.7755600000004

> <PredMpro>
19.316878111444254

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  19   1  20  -1
M  END
> <mcule ID>
MCULE-1813059077

> <MW>
544.6198799999999

> <PredMpro>
19.316411971712657

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3678387182

> <MW>
536.0864799999999

> <PredMpro>
19.31589572104765

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   9   1  10  -1
M  END
> <mcule ID>
MCULE-2359534020

> <MW>
429.4496599999998

> <PredMpro>
19.315054476130726

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9687104080

> <MW>
581.1900800000001

> <PredMpro>
19.311014903559133

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5830835840

> <MW>
614.80222

> <PredMpro>
19.310461399529693

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9475275102

> <MW>
490.6618399999998

> <PredMpro>
19.310061637213792

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8756446293

> <MW>
485.62218000000007

> <PredMpro>
19.302003323406492

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-3535565844

> <MW>
689.2682200000005

> <PredMpro>
19.300073389903385

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8772542372

> <MW>
372.50429999999983

> <PredMpro>
19.298547312645105

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6515036629

> <MW>
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> <PredMpro>
19.29718046547769

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9214965666

> <MW>
724.9726800000003

> <PredMpro>
19.292725427716622

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   9  -1
M  END
> <mcule ID>
MCULE-4110734275

> <MW>
515.7869000000002

> <PredMpro>
19.291776111528332

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2667700483

> <MW>
674.7384032000002

> <PredMpro>
19.289798839566764

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9191920624

> <MW>
496.02094

> <PredMpro>
19.286558913991264

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6431460849

> <MW>
637.7926400000003

> <PredMpro>
19.285100294896264

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8381381812

> <MW>
651.1457064

> <PredMpro>
19.282031695188014

$$$$

Generated by Molecular Materials Informatics

 58 63  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  24   1  25  -1  30   1  58  -1
M  END
> <mcule ID>
MCULE-5807654318

> <MW>
854.8858600000005

> <PredMpro>
19.274738362728556

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1322860531

> <MW>
480.6222799999998

> <PredMpro>
19.274608108904392

$$$$

Generated by Molecular Materials Informatics

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2810645392

> <MW>
588.74018

> <PredMpro>
19.271100085797446

$$$$

Generated by Molecular Materials Informatics

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9719098090

> <MW>
420.9528

> <PredMpro>
19.26012909083846

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9110611682

> <MW>
813.9381400000008

> <PredMpro>
19.256930292189764

$$$$

Generated by Molecular Materials Informatics

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6226643365

> <MW>
434.93961999999993

> <PredMpro>
19.256226956358073

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   4   1  12  -1
M  END
> <mcule ID>
MCULE-9485438939

> <MW>
830.9256800000006

> <PredMpro>
19.252045793786742

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5231086250

> <MW>
478.6096999999998

> <PredMpro>
19.251298552201444

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3355895014

> <MW>
907.0280200000004

> <PredMpro>
19.247801359096698

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5592183452

> <MW>
955.5444800000006

> <PredMpro>
19.243893551518934

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4487252897

> <MW>
479.57299999999987

> <PredMpro>
19.240179194336203

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1387240664

> <MW>
492.63627999999983

> <PredMpro>
19.234638029209126

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1367301029

> <MW>
675.7561200000004

> <PredMpro>
19.234388197313088

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-1587514220

> <MW>
652.5537800000002

> <PredMpro>
19.223009275053823

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2072224318

> <MW>
514.0195999999999

> <PredMpro>
19.22138917574342

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7388765047

> <MW>
462.5127663999999

> <PredMpro>
19.217324997822743

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5144139477

> <MW>
611.7322200000002

> <PredMpro>
19.213811126223916

$$$$

Generated by Molecular Materials Informatics

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M  CHG  1  35   1
M  END
> <mcule ID>
MCULE-4947682854

> <MW>
845.6080832000013

> <PredMpro>
19.20479929675722

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7363772663

> <MW>
583.6757032

> <PredMpro>
19.196648241812483

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6277778147

> <MW>
463.63657999999975

> <PredMpro>
19.19514575431178

$$$$

Generated by Molecular Materials Informatics

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  19   1  20  -1
M  END
> <mcule ID>
MCULE-7625934965

> <MW>
531.6244199999999

> <PredMpro>
19.194726147606627

$$$$

Generated by Molecular Materials Informatics

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8702742113

> <MW>
347.81771999999984

> <PredMpro>
19.194612423513767

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519181883

> <MW>
463.9908863999999

> <PredMpro>
19.18032158751354

$$$$

Generated by Molecular Materials Informatics

 40 45  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5484554073

> <MW>
553.6281800000002

> <PredMpro>
19.177027974125984

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6883916703

> <MW>
415.5274999999998

> <PredMpro>
19.174742627130954

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  16   1  17  -1
M  END
> <mcule ID>
MCULE-5163671597

> <MW>
929.3317400000007

> <PredMpro>
19.17359838235959

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4395705310

> <MW>
674.7863600000003

> <PredMpro>
19.173441253986557

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2660891639

> <MW>
411.90452000000005

> <PredMpro>
19.170928408538277

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1091439087

> <MW>
634.83176

> <PredMpro>
19.165509682374648

$$$$

Generated by Molecular Materials Informatics

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 10  5  1  0  0  0  0
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 21  9  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-4053118114

> <MW>
598.73786

> <PredMpro>
19.15697686751354

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5389492947

> <MW>
658.1647832000002

> <PredMpro>
19.15134020236717

$$$$

Generated by Molecular Materials Informatics

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-2261507154

> <MW>
524.54566

> <PredMpro>
19.14990329355075

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5816330810

> <MW>
772.9143600000002

> <PredMpro>
19.1453162762781

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8639146795

> <MW>
851.3839200000006

> <PredMpro>
19.141472644246388

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519437076

> <MW>
544.10856

> <PredMpro>
19.13732592389445

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1826222479

> <MW>
800.0206800000001

> <PredMpro>
19.135679363546043

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  37   1  38  -1
M  END
> <mcule ID>
MCULE-2304743357

> <MW>
583.6509432000001

> <PredMpro>
19.13221359018863

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6843072061

> <MW>
762.0192800000005

> <PredMpro>
19.127967744263678

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  18   1  29  -1
M  END
> <mcule ID>
MCULE-1450210139

> <MW>
576.01794

> <PredMpro>
19.123182136907175

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4610551650

> <MW>
821.0101032000007

> <PredMpro>
19.11690570897206

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9493719689

> <MW>
532.7018199999999

> <PredMpro>
19.110371755234453

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8559382991

> <MW>
449.9740999999999

> <PredMpro>
19.101514504608947

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2936989025

> <MW>
486.0477199999999

> <PredMpro>
19.096628071058444

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5282600341

> <MW>
496.0855999999999

> <PredMpro>
19.092342011373795

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  39   1  49  -1
M  END
> <mcule ID>
MCULE-5309798899

> <MW>
894.1865200000005

> <PredMpro>
19.091938140514653

$$$$

Generated by Molecular Materials Informatics

 36 39  0  0  0  0  0  0  0  0999 V2000
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  1 19  1  0  0  0  0
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M  CHG  2  16   1  17  -1
M  END
> <mcule ID>
MCULE-3405602715

> <MW>
508.5893199999999

> <PredMpro>
19.08802166860049

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7194953446

> <MW>
489.89576959999977

> <PredMpro>
19.086134957874094

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  20   1  21  -1
M  END
> <mcule ID>
MCULE-2346876974

> <MW>
817.6665600000003

> <PredMpro>
19.08554970657227

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5890763471

> <MW>
979.9698200000004

> <PredMpro>
19.07978993159203

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8382722027

> <MW>
513.0961999999998

> <PredMpro>
19.077784618886326

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8196467753

> <MW>
667.8367800000004

> <PredMpro>
19.07239755307527

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2719642497

> <MW>
892.0103000000006

> <PredMpro>
19.066334308377478

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5443015326

> <MW>
515.04434

> <PredMpro>
19.056178645308457

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2594820641

> <MW>
398.24388

> <PredMpro>
19.053906467184827

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7729409882

> <MW>
804.2250200000007

> <PredMpro>
19.05154672462896

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1996087981

> <MW>
580.0926232

> <PredMpro>
19.040019914903777

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-8693522052

> <MW>
519.67984

> <PredMpro>
19.03938058709837

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3580458112

> <MW>
600.9879000000002

> <PredMpro>
19.038296032694237

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7559859438

> <MW>
492.6081631999998

> <PredMpro>
19.037891270813827

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   8  -1
M  END
> <mcule ID>
MCULE-1495543664

> <MW>
544.9856

> <PredMpro>
19.034791095853915

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6005159233

> <MW>
935.1625432000009

> <PredMpro>
19.033267954522827

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8256202962

> <MW>
787.8793400000003

> <PredMpro>
19.030369698909332

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8197872429

> <MW>
720.2987432000003

> <PredMpro>
19.02787608570879

$$$$

Generated by Molecular Materials Informatics

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-5020605258

> <MW>
428.45670320000005

> <PredMpro>
19.02501810078591

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4641672667

> <MW>
539.06882

> <PredMpro>
19.01923387087309

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8488352305

> <MW>
667.8400800000003

> <PredMpro>
19.01882576969963

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9818153531

> <MW>
661.5080632

> <PredMpro>
19.015817231046437

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7436903230

> <MW>
446.00699999999995

> <PredMpro>
19.015765489245425

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9602060681

> <MW>
651.2217800000001

> <PredMpro>
19.014916569646733

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2593383218

> <MW>
410.8983

> <PredMpro>
19.013506999490776

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   9   1  10  -1
M  END
> <mcule ID>
MCULE-9090293143

> <MW>
731.1195664000006

> <PredMpro>
19.01170461163836

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3760373803

> <MW>
991.0336400000006

> <PredMpro>
19.010165063849012

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8995643121

> <MW>
728.8304664000002

> <PredMpro>
19.005257788431695

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6515851614

> <MW>
702.7814600000003

> <PredMpro>
19.000366428781764

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-8686357051

> <MW>
472.60181999999986

> <PredMpro>
18.99449658587553

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9213366867

> <MW>
698.1904800000001

> <PredMpro>
18.989310544694565

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2259119835

> <MW>
812.9055032000007

> <PredMpro>
18.98347782460713

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-4267013112

> <MW>
669.7584264000003

> <PredMpro>
18.97761729217801

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  18   1  19  -1
M  END
> <mcule ID>
MCULE-3734260107

> <MW>
611.0222199999998

> <PredMpro>
18.972319309963602

$$$$

Generated by Molecular Materials Informatics

 31 34  0  0  0  0  0  0  0  0999 V2000
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 31 23  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-9719399220

> <MW>
434.5935999999999

> <PredMpro>
18.972285744580397

$$$$

Generated by Molecular Materials Informatics

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-3786955451

> <MW>
459.96248319999995

> <PredMpro>
18.97007290954337

$$$$

Generated by Molecular Materials Informatics

 33 36  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-6593156422

> <MW>
515.0425799999998

> <PredMpro>
18.965491204894022

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8702742113

> <MW>
603.10948

> <PredMpro>
18.965351248270682

$$$$

Generated by Molecular Materials Informatics

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 43 55  1  0  0  0  0
M  END
> <mcule ID>
MCULE-6040932130

> <MW>
792.9885000000004

> <PredMpro>
18.954116867816122

$$$$

Generated by Molecular Materials Informatics

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  22  -1
M  END
> <mcule ID>
MCULE-4884014995

> <MW>
580.05454

> <PredMpro>
18.951856320586558

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9366112887

> <MW>
429.91979999999984

> <PredMpro>
18.951399851784316

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  34  -1
M  END
> <mcule ID>
MCULE-6173262104

> <MW>
733.7608664000002

> <PredMpro>
18.94745055248656

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7219868487

> <MW>
447.97814000000005

> <PredMpro>
18.94713646983711

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5834145891

> <MW>
540.5022559999998

> <PredMpro>
18.945048453315863

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1317431638

> <MW>
413.8989399999999

> <PredMpro>
18.94346260715029

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3079544911

> <MW>
499.7116599999998

> <PredMpro>
18.94337068556639

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1381033859

> <MW>
847.2761128000004

> <PredMpro>
18.93859620303882

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4858020026

> <MW>
384.4521

> <PredMpro>
18.935298164238073

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4003223417

> <MW>
431.52843999999976

> <PredMpro>
18.93513971995647

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5086691772

> <MW>
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> <PredMpro>
18.934319033024096

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  17   1  18  -1
M  END
> <mcule ID>
MCULE-8845982245

> <MW>
543.6351199999999

> <PredMpro>
18.927425693294314

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4083558156

> <MW>
761.8818200000004

> <PredMpro>
18.92234876655174

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7409075858

> <MW>
517.39554

> <PredMpro>
18.922270422973487

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7624891533

> <MW>
393.54176319999993

> <PredMpro>
18.917844709150884

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-6918970201

> <MW>
579.50644

> <PredMpro>
18.914641864323706

$$$$

Generated by Molecular Materials Informatics

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 33 34  2  0  0  0  0
 34 13  1  0  0  0  0
M  END
> <mcule ID>
MCULE-3765426752

> <MW>
491.66805999999985

> <PredMpro>
18.91207421994771

$$$$

Generated by Molecular Materials Informatics

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 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
  2 14  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-3834967512

> <MW>
394.55296

> <PredMpro>
18.90944416078542

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-9942984993

> <MW>
444.69633999999996

> <PredMpro>
18.896045496516738

$$$$

Generated by Molecular Materials Informatics

 56 62  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-2303227800

> <MW>
819.3453600000004

> <PredMpro>
18.8933468636387

$$$$

Generated by Molecular Materials Informatics

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  18   1  28  -1
M  END
> <mcule ID>
MCULE-2338554837

> <MW>
684.6004800000001

> <PredMpro>
18.89162093410505

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4010197912

> <MW>
486.53416639999983

> <PredMpro>
18.884165757070242

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   2   1  13  -1
M  END
> <mcule ID>
MCULE-9401809696

> <MW>
611.6163864000001

> <PredMpro>
18.8826702579652

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9198450502

> <MW>
807.3065432000001

> <PredMpro>
18.880268542134793

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4436928991

> <MW>
500.0327799999998

> <PredMpro>
18.879438134753535

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1969989310

> <MW>
733.8717200000003

> <PredMpro>
18.87923749364283

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  29   1  38  -1
M  END
> <mcule ID>
MCULE-7646255136

> <MW>
986.4211432000009

> <PredMpro>
18.868156471905362

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3126916103

> <MW>
493.64087999999987

> <PredMpro>
18.85446724139598

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2597571758

> <MW>
644.6595728000001

> <PredMpro>
18.85435305679038

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  12   1  13  -1
M  END
> <mcule ID>
MCULE-7646822593

> <MW>
474.5300399999998

> <PredMpro>
18.85327569932233

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6403209138

> <MW>
520.64132

> <PredMpro>
18.84611936705012

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6515851614

> <MW>
623.0942232

> <PredMpro>
18.842641658490972

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1346045469

> <MW>
484.61265999999983

> <PredMpro>
18.838046010463497

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5587087056

> <MW>
745.3280400000004

> <PredMpro>
18.83509203422434

$$$$

Generated by Molecular Materials Informatics

 52 56  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4  10   1  11  -1  20   1  25  -1
M  END
> <mcule ID>
MCULE-4917452156

> <MW>
735.7784232000005

> <PredMpro>
18.8318817630338

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3837462315

> <MW>
681.7374232000003

> <PredMpro>
18.831457518892297

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5484890888

> <MW>
787.3465600000005

> <PredMpro>
18.830509848756055

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6656947485

> <MW>
645.7236800000002

> <PredMpro>
18.830313448225795

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4101420125

> <MW>
798.0001232000009

> <PredMpro>
18.82917113683665

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7951644388

> <MW>
772.9525000000004

> <PredMpro>
18.825300946733474

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4364753784

> <MW>
493.56810639999986

> <PredMpro>
18.823500404646108

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-6547036818

> <MW>
561.62718

> <PredMpro>
18.821594647946792

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-1940547796

> <MW>
590.60374

> <PredMpro>
18.82012079246613

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7325965949

> <MW>
798.0513800000006

> <PredMpro>
18.817474418321694

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3169581064

> <MW>
491.62010319999985

> <PredMpro>
18.8168156832216

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  31  -1
M  END
> <mcule ID>
MCULE-9466017580

> <MW>
783.7599200000006

> <PredMpro>
18.815732017292202

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5802218823

> <MW>
837.4268400000005

> <PredMpro>
18.814708678802297

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2427125346

> <MW>
967.5088200000007

> <PredMpro>
18.814674917115887

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-1392121535

> <MW>
542.6056231999999

> <PredMpro>
18.810123078013923

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7670455721

> <MW>
887.4656000000008

> <PredMpro>
18.808665693518208

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7169541008

> <MW>
619.6148999999998

> <PredMpro>
18.806250217862647

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9010387854

> <MW>
541.5779400000002

> <PredMpro>
18.803069148604123

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3403867446

> <MW>
499.59582639999985

> <PredMpro>
18.801919539845883

$$$$

Generated by Molecular Materials Informatics

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-7618893957

> <MW>
600.6632200000001

> <PredMpro>
18.79761441980915

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1080252443

> <MW>
504.6007031999999

> <PredMpro>
18.7967351070938

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2702469482

> <MW>
684.9136600000004

> <PredMpro>
18.79100863796939

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8963002007

> <MW>
467.6053599999999

> <PredMpro>
18.782504264892893

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9226578427

> <MW>
491.02271999999977

> <PredMpro>
18.77867478965691

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5496062191

> <MW>
627.1970800000003

> <PredMpro>
18.774025016772732

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8995643121

> <MW>
631.1443400000002

> <PredMpro>
18.77223377574587

$$$$

Generated by Molecular Materials Informatics

 43 48  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-6202755273

> <MW>
593.6920400000002

> <PredMpro>
18.771495901039522

$$$$

Generated by Molecular Materials Informatics

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 10  2  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-3984215703

> <MW>
469.59956000000005

> <PredMpro>
18.77115135161389

$$$$

Generated by Molecular Materials Informatics

 55 62  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  10   1  11  -1
M  END
> <mcule ID>
MCULE-1071171061

> <MW>
762.8764800000008

> <PredMpro>
18.770259033015478

$$$$

Generated by Molecular Materials Informatics

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6745009850

> <MW>
518.0067599999999

> <PredMpro>
18.76964632025474

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2754549246

> <MW>
639.1448799999998

> <PredMpro>
18.768750685739548

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9612856710

> <MW>
729.8035000000003

> <PredMpro>
18.767773847946764

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7301674281

> <MW>
509.8188631999999

> <PredMpro>
18.765290901904873

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1646596366

> <MW>
541.68712

> <PredMpro>
18.764919808071355

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4410069623

> <MW>
553.4348200000001

> <PredMpro>
18.763630282185456

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2673216976

> <MW>
477.6829999999999

> <PredMpro>
18.755200180763815

$$$$

Generated by Molecular Materials Informatics

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4057553724

> <MW>
834.4379232000003

> <PredMpro>
18.739779231901306

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  31   1  40  -1
M  END
> <mcule ID>
MCULE-7734253699

> <MW>
790.9586800000004

> <PredMpro>
18.73885058782231

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3961648851

> <MW>
887.5052200000008

> <PredMpro>
18.73794051817771

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2907173147

> <MW>
683.1560000000005

> <PredMpro>
18.730753653603255

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2166925243

> <MW>
510.69299999999987

> <PredMpro>
18.7268530290725

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  35   1  37  -1
M  END
> <mcule ID>
MCULE-5627719929

> <MW>
756.2861599999999

> <PredMpro>
18.724875960454575

$$$$

Generated by Molecular Materials Informatics

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   7  -1
M  END
> <mcule ID>
MCULE-6170891439

> <MW>
578.6361

> <PredMpro>
18.721083659461385

$$$$

Generated by Molecular Materials Informatics

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 13 20  1  0  0  0  0
M  END
> <mcule ID>
MCULE-9511595451

> <MW>
415.9329799999998

> <PredMpro>
18.711900922415108

$$$$

Generated by Molecular Materials Informatics

 54 60  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2887262336

> <MW>
741.8722032000005

> <PredMpro>
18.708669769069715

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2535839588

> <MW>
705.7854000000002

> <PredMpro>
18.706532827662397

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-7085300108

> <MW>
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> <PredMpro>
18.70483160579329

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3563910309

> <MW>
829.9424600000008

> <PredMpro>
18.701891679300182

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4321213455

> <MW>
512.6872799999999

> <PredMpro>
18.697925103691205

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4601945714

> <MW>
693.8493264000002

> <PredMpro>
18.69746505459117

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8838377809

> <MW>
820.1076200000008

> <PredMpro>
18.697103501004328

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9535387250

> <MW>
502.69399999999996

> <PredMpro>
18.695803490562916

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4357283423

> <MW>
442.93847999999986

> <PredMpro>
18.691038532914803

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  11   1  12  -1
M  END
> <mcule ID>
MCULE-7972167718

> <MW>
448.49275999999986

> <PredMpro>
18.690492010883244

$$$$

Generated by Molecular Materials Informatics

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4495020529

> <MW>
674.8477200000003

> <PredMpro>
18.687437775001207

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9360469131

> <MW>
494.5627399999998

> <PredMpro>
18.686606157802693

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3791136121

> <MW>
748.3933400000003

> <PredMpro>
18.680448360349597

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8484656133

> <MW>
500.6567399999998

> <PredMpro>
18.678784042905797

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3334506449

> <MW>
450.3924599999999

> <PredMpro>
18.675340678454845

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3898759629

> <MW>
454.58822

> <PredMpro>
18.675339993567594

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1500789907

> <MW>
752.8718432000009

> <PredMpro>
18.670808714701472

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9807273383

> <MW>
756.7630360000003

> <PredMpro>
18.67066372943119

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  47   1  48  -1
M  END
> <mcule ID>
MCULE-2993170504

> <MW>
836.9549400000005

> <PredMpro>
18.667755814441612

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8088076027

> <MW>
590.1537800000002

> <PredMpro>
18.666478909302093

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  35   1  36  -1
M  END
> <mcule ID>
MCULE-4524950259

> <MW>
585.07106

> <PredMpro>
18.663951458576225

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3573234341

> <MW>
925.1344800000004

> <PredMpro>
18.66335233761794

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6522217714

> <MW>
860.0695032000007

> <PredMpro>
18.66254972047048

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-9190253892

> <MW>
694.1555600000003

> <PredMpro>
18.65547979072996

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8959165815

> <MW>
402.5302799999999

> <PredMpro>
18.652111217011278

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7888000641

> <MW>
356.91059999999993

> <PredMpro>
18.65151360411235

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6952125153

> <MW>
508.05654000000004

> <PredMpro>
18.650176816288365

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  17   1  18  -1
M  END
> <mcule ID>
MCULE-5974084432

> <MW>
624.7276800000002

> <PredMpro>
18.648635003613126

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2935047101

> <MW>
582.2375400000001

> <PredMpro>
18.646656826669126

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5474507984

> <MW>
511.0355799999999

> <PredMpro>
18.63964203068235

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7699994211

> <MW>
676.7838600000002

> <PredMpro>
18.638897150298504

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6887716370

> <MW>
460.65401999999995

> <PredMpro>
18.637199068931366

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9558103650

> <MW>
646.8208600000002

> <PredMpro>
18.63611482653615

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5276150134

> <MW>
627.7364600000002

> <PredMpro>
18.629809600277063

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9953510133

> <MW>
658.7240600000002

> <PredMpro>
18.628872695009512

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9043212842

> <MW>
864.0265000000007

> <PredMpro>
18.62860983733917

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1329525459

> <MW>
484.9967599999999

> <PredMpro>
18.628245455787003

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  19   1  20  -1
M  END
> <mcule ID>
MCULE-8837590247

> <MW>
529.6515999999999

> <PredMpro>
18.62601957138035

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3342862819

> <MW>
644.7571632000003

> <PredMpro>
18.623689607567687

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5263643166

> <MW>
526.0437031999998

> <PredMpro>
18.619717446171105

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  18   1  21  -1
M  END
> <mcule ID>
MCULE-5193204255

> <MW>
728.7756800000004

> <PredMpro>
18.619671765681797

$$$$

Generated by Molecular Materials Informatics

 58 65  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  56   1  57  -1
M  END
> <mcule ID>
MCULE-9796971571

> <MW>
833.8551696000003

> <PredMpro>
18.618665402369967

$$$$

Generated by Molecular Materials Informatics

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-6357070999

> <MW>
575.65376

> <PredMpro>
18.6179327841576

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-1027080380

> <MW>
458.5769999999999

> <PredMpro>
18.61214229297341

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8769532248

> <MW>
521.6278399999998

> <PredMpro>
18.61193507647062

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8041996128

> <MW>
756.7463896000002

> <PredMpro>
18.606992045774902

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7363772663

> <MW>
672.8599000000003

> <PredMpro>
18.602071692733688

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  29   1  30  -1
M  END
> <mcule ID>
MCULE-8890721996

> <MW>
682.2524400000003

> <PredMpro>
18.599931575669146

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9480600600

> <MW>
616.1330000000003

> <PredMpro>
18.59940045107095

$$$$

Generated by Molecular Materials Informatics

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 16  5  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-8312383934

> <MW>
752.6115400000002

> <PredMpro>
18.594391359526412

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23   1  24  -1
M  END
> <mcule ID>
MCULE-5895756995

> <MW>
535.03552

> <PredMpro>
18.592288152747955

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1477366367

> <MW>
404.8905

> <PredMpro>
18.592253808657926

$$$$

Generated by Molecular Materials Informatics

 66 72  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   2   1  10  -1
M  END
> <mcule ID>
MCULE-4884701060

> <MW>
947.4728200000008

> <PredMpro>
18.586710440436637

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5867955165

> <MW>
549.8347664

> <PredMpro>
18.580399748103225

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7953179473

> <MW>
638.80216

> <PredMpro>
18.579910633658606

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-3828221563

> <MW>
614.5091

> <PredMpro>
18.579744800299927

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8194625962

> <MW>
404.54945999999995

> <PredMpro>
18.577787394839653

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6224500733

> <MW>
576.7725400000002

> <PredMpro>
18.57734433182015

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9992266627

> <MW>
889.0079000000009

> <PredMpro>
18.576812887454082

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1867411978

> <MW>
534.64798

> <PredMpro>
18.574525439631035

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-9303052021

> <MW>
508.0483432

> <PredMpro>
18.574096840291634

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2354091367

> <MW>
649.6395496000001

> <PredMpro>
18.57196661733714

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  35   1  39  -1
M  END
> <mcule ID>
MCULE-1964467240

> <MW>
651.7960800000002

> <PredMpro>
18.56919399717774

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  40   1  47  -1
M  END
> <mcule ID>
MCULE-6012802991

> <MW>
747.2314432000002

> <PredMpro>
18.5630290200748

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  12   1  13  -1
M  END
> <mcule ID>
MCULE-4784827253

> <MW>
562.6118832

> <PredMpro>
18.558299283639776

$$$$

Generated by Molecular Materials Informatics

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 44 45  2  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <mcule ID>
MCULE-8295305664

> <MW>
637.7116695999999

> <PredMpro>
18.554369729596395

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3726320161

> <MW>
499.64545999999984

> <PredMpro>
18.54988439920853

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-6546388682

> <MW>
542.64874

> <PredMpro>
18.544530564569058

$$$$

Generated by Molecular Materials Informatics

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-7370483865

> <MW>
621.1711200000001

> <PredMpro>
18.542579090644463

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2564598638

> <MW>
530.6379

> <PredMpro>
18.542506910495103

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1799098717

> <MW>
440.48724319999985

> <PredMpro>
18.541925573649753

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  21   1  27  -1
M  END
> <mcule ID>
MCULE-5794256239

> <MW>
779.8606400000004

> <PredMpro>
18.538736782429044

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1690394908

> <MW>
742.8404832000001

> <PredMpro>
18.537409315140266

$$$$

Generated by Molecular Materials Informatics

 58 65  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9492612176

> <MW>
810.2971600000006

> <PredMpro>
18.536335856815096

$$$$

Generated by Molecular Materials Informatics

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-3342862819

> <MW>
621.9535799999999

> <PredMpro>
18.534023795476017

$$$$

Generated by Molecular Materials Informatics

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-4622097719

> <MW>
640.2092432

> <PredMpro>
18.529898094117975

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2200953771

> <MW>
416.55686000000003

> <PredMpro>
18.52733084800805

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9981458914

> <MW>
670.7399128000004

> <PredMpro>
18.52224006584197

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6808912879

> <MW>
819.52884

> <PredMpro>
18.519289390707165

$$$$

Generated by Molecular Materials Informatics

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M  CHG  1  19   1
M  END
> <mcule ID>
MCULE-4418358077

> <MW>
715.8151000000005

> <PredMpro>
18.514175212036992

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9000861327

> <MW>
496.6249799999998

> <PredMpro>
18.513602237839013

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-6985767727

> <MW>
559.6775000000001

> <PredMpro>
18.513531979905814

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7356078259

> <MW>
547.62536

> <PredMpro>
18.512273286608252

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9266242693

> <MW>
708.1954032000002

> <PredMpro>
18.50917451468161

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1782716561

> <MW>
828.8563600000004

> <PredMpro>
18.50840133548018

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2768565315

> <MW>
495.65675999999985

> <PredMpro>
18.506779922339575

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  17   1  22  -1
M  END
> <mcule ID>
MCULE-5683503572

> <MW>
698.8707400000001

> <PredMpro>
18.506044984008494

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6385238244

> <MW>
545.6674831999999

> <PredMpro>
18.497299309899

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  19   1  31  -1
M  END
> <mcule ID>
MCULE-6200630888

> <MW>
945.0166864000006

> <PredMpro>
18.495679341719125

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6040599511

> <MW>
551.6820200000001

> <PredMpro>
18.492662684019628

$$$$

Generated by Molecular Materials Informatics

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  5 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-9956332652

> <MW>
422.47531999999984

> <PredMpro>
18.489851621477634

$$$$

Generated by Molecular Materials Informatics

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    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  18   1  27  -1
M  END
> <mcule ID>
MCULE-9944356849

> <MW>
746.2482800000004

> <PredMpro>
18.487638990978976

$$$$

Generated by Molecular Materials Informatics

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6411775557

> <MW>
458.57193999999987

> <PredMpro>
18.48123539626249

$$$$

Generated by Molecular Materials Informatics

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8575854369

> <MW>
535.6329599999999

> <PredMpro>
18.48073988084285

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  56   1  57  -1
M  END
> <mcule ID>
MCULE-5444439806

> <MW>
811.9702400000004

> <PredMpro>
18.47747426546811

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  34   1  35  -1
M  END
> <mcule ID>
MCULE-4524950259

> <MW>
838.9228632000004

> <PredMpro>
18.474629535915817

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  35   1  46  -1
M  END
> <mcule ID>
MCULE-8413346829

> <MW>
921.028380000001

> <PredMpro>
18.47294748808811

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5126362769

> <MW>
560.4703799999999

> <PredMpro>
18.470269186069835

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9951458629

> <MW>
509.57737999999983

> <PredMpro>
18.468151156111215

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  14   1  15  -1
M  END
> <mcule ID>
MCULE-8914799939

> <MW>
660.82598

> <PredMpro>
18.46531984712873

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2496559516

> <MW>
531.66902

> <PredMpro>
18.465148751227844

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  19   1  20  -1
M  END
> <mcule ID>
MCULE-5594697663

> <MW>
570.5892832000001

> <PredMpro>
18.464351964175183

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7458617068

> <MW>
504.5957232

> <PredMpro>
18.459904741410725

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9791385241

> <MW>
544.6644800000001

> <PredMpro>
18.458671729198084

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6945047560

> <MW>
936.0245832000007

> <PredMpro>
18.45168684286876

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7093001528

> <MW>
598.6736400000002

> <PredMpro>
18.447737847257404

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2885071742

> <MW>
454.54193999999984

> <PredMpro>
18.443682270176254

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3334506449

> <MW>
511.6760799999998

> <PredMpro>
18.441095577050067

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  41   1  42  -1
M  END
> <mcule ID>
MCULE-8286268267

> <MW>
939.4541200000007

> <PredMpro>
18.440317822051863

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1223086327

> <MW>
527.9437495999997

> <PredMpro>
18.43968529733176

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  35   1  36  -1  38   1  39  -1
M  END
> <mcule ID>
MCULE-2739262655

> <MW>
871.8715600000003

> <PredMpro>
18.439183627677842

$$$$

Generated by Molecular Materials Informatics

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-6887716370

> <MW>
342.47832000000005

> <PredMpro>
18.437799710093216

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3551082102

> <MW>
627.0679800000001

> <PredMpro>
18.436479268610295

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9099031833

> <MW>
487.65621999999985

> <PredMpro>
18.43638129208597

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1739317881

> <MW>
501.57362319999976

> <PredMpro>
18.436287088831794

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7407139284

> <MW>
414.56419999999986

> <PredMpro>
18.432163094220304

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   5   1  13  -1
M  END
> <mcule ID>
MCULE-8716264097

> <MW>
973.2338000000008

> <PredMpro>
18.430863863776302

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  40   1  41  -1
M  END
> <mcule ID>
MCULE-4637671366

> <MW>
949.6772400000008

> <PredMpro>
18.42858346803902

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7026643183

> <MW>
598.7350000000001

> <PredMpro>
18.42716726454912

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5322412623

> <MW>
643.1188096000002

> <PredMpro>
18.42674708678409

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  22   1  23  -1
M  END
> <mcule ID>
MCULE-2563404595

> <MW>
642.1256800000001

> <PredMpro>
18.421437002836544

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7345042265

> <MW>
753.6758464000002

> <PredMpro>
18.41946885633021

$$$$

Generated by Molecular Materials Informatics

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-9136714267

> <MW>
489.6091200000001

> <PredMpro>
18.418768739978862

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2143311150

> <MW>
597.7238832000003

> <PredMpro>
18.418684467741574

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2887099018

> <MW>
793.3975000000005

> <PredMpro>
18.416962083505275

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6342408995

> <MW>
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> <PredMpro>
18.416749632344857

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9627612244

> <MW>
701.8084832000001

> <PredMpro>
18.414593962195816

$$$$

Generated by Molecular Materials Informatics

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M  CHG  4  39   1  40  -1  44   1  45  -1
M  END
> <mcule ID>
MCULE-4695670800

> <MW>
715.7738400000004

> <PredMpro>
18.413715518621487

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8199931478

> <MW>
626.7418000000001

> <PredMpro>
18.41198762499918

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   9  -1
M  END
> <mcule ID>
MCULE-4110734275

> <MW>
488.60121999999996

> <PredMpro>
18.408454363327703

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9722698265

> <MW>
584.49522

> <PredMpro>
18.406934872902006

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7280306344

> <MW>
876.212180000001

> <PredMpro>
18.40571544695363

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9010387854

> <MW>
535.6561799999998

> <PredMpro>
18.404516861612183

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5704354788

> <MW>
924.8186600000007

> <PredMpro>
18.40340763224592

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2072946025

> <MW>
483.0239399999998

> <PredMpro>
18.402263681755382

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-7005633489

> <MW>
499.6686799999999

> <PredMpro>
18.390488867330383

$$$$

Generated by Molecular Materials Informatics

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 40 45  2  0  0  0  0
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M  CHG  2  30   1  43  -1
M  END
> <mcule ID>
MCULE-2354091367

> <MW>
687.6148128

> <PredMpro>
18.388975484951416

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-5807654318

> <MW>
757.7162600000001

> <PredMpro>
18.388132172163026

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1321398039

> <MW>
818.2961600000003

> <PredMpro>
18.38694945070342

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8558215329

> <MW>
785.0804800000002

> <PredMpro>
18.3847090559548

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  16   1  17  -1
M  END
> <mcule ID>
MCULE-3527436793

> <MW>
897.9519000000005

> <PredMpro>
18.384668820162418

$$$$

Generated by Molecular Materials Informatics

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2036661996

> <MW>
475.58429999999987

> <PredMpro>
18.38213928644959

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1505587451

> <MW>
460.5465199999999

> <PredMpro>
18.381713516174297

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   6   1   9  -1
M  END
> <mcule ID>
MCULE-6284992093

> <MW>
557.4301199999998

> <PredMpro>
18.379847624445404

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   6  -1
M  END
> <mcule ID>
MCULE-5318628994

> <MW>
686.1152600000005

> <PredMpro>
18.377974716058915

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3760793610

> <MW>
537.8708599999998

> <PredMpro>
18.37756590201458

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3322210955

> <MW>
700.7375200000004

> <PredMpro>
18.376229526838436

$$$$

Generated by Molecular Materials Informatics

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  34   1  35  -1
M  END
> <mcule ID>
MCULE-6331023931

> <MW>
551.65712

> <PredMpro>
18.375436568835543

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  15   1  16  -1
M  END
> <mcule ID>
MCULE-3376105518

> <MW>
930.0366800000008

> <PredMpro>
18.371460518901902

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-1940547796

> <MW>
796.8415832000005

> <PredMpro>
18.368474768778984

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3099706155

> <MW>
618.0843600000003

> <PredMpro>
18.366048165566742

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3589045363

> <MW>
942.021023200001

> <PredMpro>
18.36411125619756

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7154265508

> <MW>
512.57802

> <PredMpro>
18.362646210222632

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1  10  -1
M  END
> <mcule ID>
MCULE-5495120745

> <MW>
454.3220831999999

> <PredMpro>
18.360585365259304

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5353493219

> <MW>
812.9336200000006

> <PredMpro>
18.35937886406116

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6254801396

> <MW>
501.6397399999999

> <PredMpro>
18.35934596356586

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1  -1   2   1
M  END
> <mcule ID>
MCULE-9942984993

> <MW>
379.8810399999999

> <PredMpro>
18.358041765237413

$$$$

Generated by Molecular Materials Informatics

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 11  6  2  0  0  0  0
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 13  6  1  0  0  0  0
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 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
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 10  5  2  0  0  0  0
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 38 39  2  0  0  0  0
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M  CHG  2   1   1   8  -1
M  END
> <mcule ID>
MCULE-6721599242

> <MW>
567.0127200000002

> <PredMpro>
18.35731271301899

$$$$

Generated by Molecular Materials Informatics

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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
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 20 21  2  0  0  0  0
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 19 26  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <mcule ID>
MCULE-8843242518

> <MW>
414.8159031999999

> <PredMpro>
18.356280501806687

$$$$

Generated by Molecular Materials Informatics

 37 41  0  0  0  0  0  0  0  0999 V2000
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 11 10  1  0  0  0  0
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M  END
> <mcule ID>
MCULE-9875710303

> <MW>
536.6225599999998

> <PredMpro>
18.35548840857399

$$$$

Generated by Molecular Materials Informatics

 34 37  0  0  0  0  0  0  0  0999 V2000
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 10  2  2  0  0  0  0
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M  END
> <mcule ID>
MCULE-9675259673

> <MW>
484.6292231999998

> <PredMpro>
18.354491556477463

$$$$

Generated by Molecular Materials Informatics

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2012670498

> <MW>
623.6965032000002

> <PredMpro>
18.347661192122686

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8169958905

> <MW>
415.36825999999996

> <PredMpro>
18.34261558385472

$$$$

Generated by Molecular Materials Informatics

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2003836065

> <MW>
483.0007199999998

> <PredMpro>
18.342417098930532

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  18   1  27  -1
M  END
> <mcule ID>
MCULE-9944356849

> <MW>
964.1125000000008

> <PredMpro>
18.342195130393

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  37   1  38  -1
M  END
> <mcule ID>
MCULE-4329514268

> <MW>
855.3957600000006

> <PredMpro>
18.341592908171314

$$$$

Generated by Molecular Materials Informatics

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-2136446589

> <MW>
447.55259999999987

> <PredMpro>
18.337827015023695

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7690950203

> <MW>
452.6288031999998

> <PredMpro>
18.337058881454258

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1692371615

> <MW>
413.98505999999986

> <PredMpro>
18.336767018112923

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9326006927

> <MW>
621.1709800000002

> <PredMpro>
18.33644808231465

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5056674659

> <MW>
839.4458800000004

> <PredMpro>
18.33597000609737

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  24   1  25  -1
M  END
> <mcule ID>
MCULE-3598788554

> <MW>
582.6844264000001

> <PredMpro>
18.3355422104424

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7675970027

> <MW>
700.2924800000005

> <PredMpro>
18.333441569352175

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-3857180455

> <MW>
511.03395999999975

> <PredMpro>
18.326753396819498

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9348080775

> <MW>
771.8799400000001

> <PredMpro>
18.32547687703231

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1811439492

> <MW>
495.0776199999999

> <PredMpro>
18.323027226190035

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9270596449

> <MW>
582.7126000000002

> <PredMpro>
18.32240733574787

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6003361443

> <MW>
564.0948999999998

> <PredMpro>
18.3212295803368

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8153738163

> <MW>
474.61615999999987

> <PredMpro>
18.320606553463644

$$$$

Generated by Molecular Materials Informatics

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   7   1   8  -1
M  END
> <mcule ID>
MCULE-8804310169

> <MW>
674.8838000000003

> <PredMpro>
18.318101872050402

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  21   1  30  -1
M  END
> <mcule ID>
MCULE-8519469745

> <MW>
880.0212000000007

> <PredMpro>
18.314546347436803

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6293124882

> <MW>
568.7505399999999

> <PredMpro>
18.31270587858484

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2453417746

> <MW>
489.67539999999985

> <PredMpro>
18.310828069023803

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2002958890

> <MW>
653.7871432000003

> <PredMpro>
18.3107992685975

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4144591719

> <MW>
426.5285399999998

> <PredMpro>
18.309513288002183

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8536142638

> <MW>
687.2508000000003

> <PredMpro>
18.306294855588874

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2766427195

> <MW>
548.0922831999999

> <PredMpro>
18.305799784931104

$$$$

Generated by Molecular Materials Informatics

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M  CHG  1  19   1
M  END
> <mcule ID>
MCULE-4418358077

> <MW>
917.0148800000012

> <PredMpro>
18.30571790124566

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-9461794256

> <MW>
634.7688600000001

> <PredMpro>
18.305574142642467

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-4612385194

> <MW>
630.7106600000002

> <PredMpro>
18.305250331206718

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2  23  -1  24   1
M  END
> <mcule ID>
MCULE-9805758054

> <MW>
996.0484832000009

> <PredMpro>
18.30383473899579

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5004342805

> <MW>
657.1601600000004

> <PredMpro>
18.297581721143125

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8627255237

> <MW>
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> <PredMpro>
18.295677493196948

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-5392984335

> <MW>
514.9929463999998

> <PredMpro>
18.289019694620706

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-2837116496

> <MW>
440.9209799999999

> <PredMpro>
18.285813841306314

$$$$

Generated by Molecular Materials Informatics

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> <mcule ID>
MCULE-2223310113

> <MW>
483.0239399999998

> <PredMpro>
18.282660544992478

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6489941059

> <MW>
844.0518600000006

> <PredMpro>
18.281751853304055

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5519181883

> <MW>
624.7028632000001

> <PredMpro>
18.281384364523973

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7159028092

> <MW>
466.55593999999985

> <PredMpro>
18.28111128178065

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8599856166

> <MW>
630.7951600000002

> <PredMpro>
18.277723870345703

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8788086868

> <MW>
686.2392400000002

> <PredMpro>
18.272192119442455

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7584037957

> <MW>
512.0204231999998

> <PredMpro>
18.272044792943177

$$$$

Generated by Molecular Materials Informatics

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M  CHG  2   1   1   8  -1
M  END
> <mcule ID>
MCULE-9257786861

> <MW>
967.5255800000004

> <PredMpro>
18.27169076457141

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5537780877

> <MW>
595.1139200000002

> <PredMpro>
18.27168763063855

$$$$

Generated by Molecular Materials Informatics

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <mcule ID>
MCULE-8286268267

> <MW>
538.1222799999999

> <PredMpro>
18.270966301287906

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-7883580359

> <MW>
385.50636

> <PredMpro>
18.26461787299233

$$$$

Generated by Molecular Materials Informatics

 55 61  0  0  0  0  0  0  0  0999 V2000
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> <mcule ID>
MCULE-6211093482

> <MW>
862.7042200000004

> <PredMpro>
18.263520696345495

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5706588382

> <MW>
941.1239800000006

> <PredMpro>
18.263056442650825

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-5922113685

> <MW>
572.1433400000001

> <PredMpro>
18.260193770630178

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-6003361443

> <MW>
582.5405599999998

> <PredMpro>
18.255788773342935

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-8473100492

> <MW>
757.0608200000008

> <PredMpro>
18.253781162473974

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-1570101152

> <MW>
364.45748319999996

> <PredMpro>
18.25282237950386

$$$$

Generated by Molecular Materials Informatics

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M  END
> <mcule ID>
MCULE-4612656464

> <MW>
711.9507800000008

> <PredMpro>
18.2516933693016

$$$$
