scbirlab/wong-2024-ai · Datasets at Hugging Face

ARTHONIOIC ACID

CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1

0.16254

0.1693

0.16592

0.962382

1.010386

0.986384

1.009878

1.009277

1.009577

0.778644

0.956711

0.867677

null

SCB-10834643

DGXLEDCXMIJNPJ-UHFFFAOYSA-N

arthonioic acid

6,710,684

CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1

O=C(Oc1ccccc1)c1ccccc1

528.235933

5.4076

147.43

true

false

LEOIDIN [10mg]

COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2

0.16411

0.17414

0.169125

1.044062

1.040257

1.042159

1.020598

0.991627

1.006112

0.867281

0.967828

0.917555

0.98893

0.902815

SCB-48352223

RCLFRVZNHRFQGE-UHFFFAOYSA-N

leoidin

3,503,223

COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2

O=C1Oc2ccccc2Oc2ccccc21

412.011658

4.44136

102.29

true

false

BRD-K01493587

C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.169803

0.168613

0.169208

0.785965

0.605093

0.695529

0.995004

0.835017

0.915011

0.816488

0.95794

0.887214

null

SCB-94576406

NAHHEMFFHMWNRU-GTNJKRJXSA-N

1-[(2r,3s)-2-[[benzyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,484,128

C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCc1ccccc1)O2

584.26104

5.7015

94.14

true

false

PRAXADINE HYDROCHLORIDE

Cl.N=C(N)n1cccn1

0.16962

0.16881

0.169215

0.918392

0.88454

0.901466

0.995863

0.9967

0.996282

0.785335

1.035521

0.910428

null

0.126555

SCB-10202577

RBZRMBCLZMEYEH-UHFFFAOYSA-N

1h-pyrazol-1-ium-1-carboximidamide chloride

87,111,130

Cl.N=C(N)n1cccn1

c1cn[nH]c1

146.035924

0.04647

67.69

true

false

2,4-DINITROPHENOL

O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1

0.16421

0.17512

0.169665

1.011524

1.060702

1.036113

1.044036

1.031436

1.037736

0.910505

0.656785

0.783645

null

SCB-10955155

UFBJCMHMOXMLKC-UHFFFAOYSA-N

2,4-dinitrophenol

1,493

O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1

c1ccccc1

184.012021

1.2086

106.51

true

false

ERYTHROSINE SODIUM

O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]

0.16622

0.17727

0.171745

0.963995

1.009187

0.986591

0.974197

0.954518

0.964358

1.035624

1.108844

1.072234

0.86148

1.03635

SCB-92828422

IINNWAYUJNWZRM-UHFFFAOYSA-L

erythrosin b (sodium salt)

59,954,736

O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]

O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

879.618954

-1.5717

93.4

true

false

BRD-K66681449

C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.171217

0.178076

0.174646

0.986318

0.99635

0.991334

1.010885

1.013583

1.012234

1.11136

1.074876

1.093118

null

SCB-11481272

WPBPFKXXTRHSGN-LJKQEARRSA-N

3-(4-fluorophenyl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

44,490,768

C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1

O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

631.241782

5.8725

123.24

true

false

BRD-K92093830

COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@](O)(C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C(=O)CO)O

0.186163

0.164547

0.175355

0.650812

0.658391

0.654601

0.54404

0.626516

0.585278

0.085181

0.105764

0.095472

null

SCB-55907057

AOJJSUZBOXZQNB-TZSSRYMLSA-N

doxorubicin

31,703

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1

543.174061

0.0013

206.07

true

false

CHLORAMPHENICOL

O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl

0.17501

0.17722

0.176115

0.937253

0.825448

0.88135

1.035636

1.006413

1.021025

0.866017

0.914007

0.890012

null

SCB-10764059

WIIZWVCIJKGZOK-UHFFFAOYSA-N

2,2-dichloro-n-(1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide

298

O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl

c1ccccc1

322.012327

0.909

112.7

true

false

GENETICIN

CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O

0.16958

0.18568

0.17763

0.995745

1.220406

1.108075

1.007284

0.99677

1.002027

1.178997

0.908471

1.043734

null

SCB-67656018

BRZYSWJRSDMWLG-UHFFFAOYSA-N

4,6-diamino-3-((3-deoxy-4-c-methyl-3-(methylamino)pentopyranosyl)oxy)-2-hydroxycyclohexyl 2-amino-2,7-dideoxyheptopyranoside

354,578

CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O

C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1

496.274443

-5.613

248.39

true

false

ENROFLOXACIN

CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1

0.17612

0.18143

0.178775

0.926277

0.993733

0.960005

0.978533

0.983903

0.981218

1.15659

1.130922

1.143756

null

0.14721

SCB-78269705

SPFYMRJSYKOXGV-UHFFFAOYSA-N

1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate

6,957,639

CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1

O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12

359.16452

2.3156

65.78

true

false

PENTACHLOROPHENOL

Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

0.17878

0.17946

0.17912

1.148738

1.25275

1.200744

1.000152

1.013003

1.006578

1.014299

1.225851

1.120075

null

0.788645

SCB-13946057

IZUPBVBPLAPZRR-UHFFFAOYSA-N

pentachlorophenol

992

Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

c1ccccc1

263.847003

4.6592

20.23

true

false

CARBENICILLIN DISODIUM

CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+]

0.17544

0.1829

0.17917

1.027415

1.010944

1.019179

1.01265

1.0149

1.013775

1.099641

0.929607

1.014624

1.102245

null

SCB-70907274

RTYJTGSCYUUYAL-UHFFFAOYSA-L

disodium;6-[(2-carboxylato-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

176,449,024

CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+]

O=C(Cc1ccccc1)NC1C(=O)N2CCSC12

422.052446

-8.1749

129.67

true

false

BRD-K93961156

C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.201736

0.156859

0.179298

0.916468

0.7324

0.824434

0.793921

0.773609

0.783765

1.007665

1.029656

1.01866

null

SCB-95194894

WPBPFKXXTRHSGN-ANSQWYIGSA-N

3-(4-fluorophenyl)-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

44,488,036

C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

631.241782

5.8725

123.24

true

false

ERYTHROMYCIN

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

0.17887

0.17987

0.17937

0.925387

0.934758

0.930073

1.018992

1.017909

1.018451

0.928453

0.9608

0.944626

null

SCB-14503643

ULGZDMOVFRHVEP-UHFFFAOYSA-N

6-((4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy)-14-ethyl-7,12,13-trihydroxy-4-((5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

3,255

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1

733.461241

1.7856

193.91

true

false

ERYTHROMYCIN ETHYLSUCCINATE

CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C

0.18063

0.18206

0.181345

0.938531

0.970549

0.95454

1.019842

1.020389

1.020116

0.836021

1.056151

0.946086

null

SCB-23508780

NSYZCCDSJNWWJL-UHFFFAOYSA-N

4-(dimethylamino)-2-((14-ethyl-7,12,13-trihydroxy-4-((5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl)oxy)-6-methyloxan-3-yl ethyl butanedioate

3,256

CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C

O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1

861.508585

2.6798

226.28

true

false

CLARITHROMYCIN

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O

0.17872

0.18494

0.18183

1.121965

1.012639

1.067302

0.964067

0.983145

0.973606

0.910213

0.847948

0.879081

null

SCB-11024152

AGOYDEPGAOXOCK-UHFFFAOYSA-N

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

4,663,848

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O

O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1

747.476891

2.4397

182.91

true

false

OXYCLOZANIDE

O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl

0.18236

0.1834

0.18288

0.962124

0.905657

0.933891

1.060451

1.075503

1.067977

1.070643

1.114808

1.092725

null

0.6813

SCB-11341486

JYWIYHUXVMAGLG-UHFFFAOYSA-N

oxyclozanide

16,779

O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl

O=C(Nc1ccccc1)c1ccccc1

398.879031

5.6171

69.56

true

false

BRD-K70587611

COc1ccc(cc1)NC(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.185938

0.181912

0.183925

1.008901

1.00185

1.005375

1.02832

1.029427

1.028873

0.973892

0.957141

0.965517

null

SCB-94481626

GGVNPOCOAVMDAJ-OSOCVKALSA-N

1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

44,496,656

COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

643.261769

5.742

132.47

true

false

AMOXICILLIN

CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O

0.18318

0.18552

0.18435

1.033718

1.06766

1.050689

1.001661

0.961704

0.981682

0.997247

1.233336

1.115291

1.09915

null

SCB-10459044

LSQZJLSUYDQPKJ-UHFFFAOYSA-N

6-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

4,663,997

CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O

O=C(Cc1ccccc1)NC1C(=O)N2CCSC12

365.104542

0.0237

132.96

true

false

PIROCTONE OLAMINE

CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1

0.18584

0.18319

0.184515

0.884838

0.839501

0.86217

1.048902

1.035963

1.042433

0.853272

1.295803

1.074538

null

0.152345

SCB-46829311

JUAUJJPBJGQPET-UHFFFAOYSA-N

pharmakon1600-01503875

51,371,311

CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1

O=c1cccc[nH]1

298.225643

2.29222

88.48

true

false

BRD-K44290304

OC(=O)[C@@H]1[C@@H]2N([C@H]([C@H](OC2=O)c2ccccc2)c2ccccc2)[C@H](c2ccc(cc2)O)[C@@]11C(=O)Nc2ccc(cc21)C#CC1=CCCCC1

0.179365

0.191315

0.18534

1.074504

1.104269

1.089386

1.041238

1.041791

1.041514

0.909182

0.951217

0.930199

null

SCB-98496778

HWNMKIXLNOJWDK-PGJUTGNGSA-N

(3r,3'r,4's,6'r,8's,8'as)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

6,729,026

O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccc(O)cc1

O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1C[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccccc1

650.241687

6.5997

116.17

true

false

THIRAM

CN(C)C(=S)SSC(=S)N(C)C

0.18552

0.18643

0.185975

0.127757

0.126576

0.127167

1.038936

1.016665

1.027801

0.209544

0.233824

0.221684

null

0.14191

SCB-52174387

KUAZQDVKQLNFPE-UHFFFAOYSA-N

thiram

5,455

CN(C)C(=S)SSC(=S)N(C)C

null

239.988332

2.0608

6.48

true

false

GATIFLOXACIN

COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

0.18248

0.19004

0.18626

0.8411

0.902866

0.871983

0.993559

0.977874

0.985717

0.907926

0.703725

0.805826

null

0.14798

SCB-84613517

XUBOMFCQGDBHNK-UHFFFAOYSA-N

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

4,872,633

COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12

375.159434

1.9804

83.8

true

false

BRD-K80881992

CCCNC(=O)c1cc2c(c(n1)-c1cccc(c1)-c1cccc(c1)F)[C@H](CCO)N(C2)[S@@](=O)C(C)(C)C

0.188659

0.184769

0.186714

0.962161

0.951144

0.956652

0.975527

0.98482

0.980174

0.903658

0.934086

0.918872

null

SCB-10248990

FSCHPCZBUZXFPL-RSUXDYMJSA-N

(3s)-2-[(s)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-n-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

54,649,448

CCCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(F)c4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2

c1ccc(-c2cccc(-c3nccc4c3CNC4)c2)cc1

523.230491

5.3958

82.53

true

false

HEXYLRESORCINOL

CCCCCCc1ccc(O)cc1O

0.19043

0.1831

0.186765

0.349156

0.358401

0.353778

0.346948

0.924931

0.635939

0.411448

0.377124

0.394286

null

0.499795

SCB-75038017

WFJIVOKAWHGMBH-UHFFFAOYSA-N

hexylresorcinol

3,610

CCCCCCc1ccc(O)cc1O

c1ccccc1

194.13068

3.2206

40.46

true

false

BRD-K55862334

ONC(=O)CCCCC(=O)N/N=C/c1cc(cc(c1O)I)I

0.186957

0.186813

0.186885

0.979745

0.993512

0.986628

0.999033

0.972803

0.985918

0.832876

0.888718

0.860797

null

SCB-79896082

HWBJPENXGYZLFZ-UHFFFAOYSA-N

null

O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO

c1ccccc1

530.915202

2.1173

111.02

true

false

PTEROSTILBENE

COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1

0.18677

0.18718

0.186975

0.968499

0.585414

0.776957

0.96478

0.965987

0.965383

0.920566

0.792463

0.856514

null

SCB-93691195

VLEUZFDZJKSGMX-UHFFFAOYSA-N

4-(2-(3,5-dimethoxyphenyl)ethenyl)phenol

160,517

COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1

C(=Cc1ccccc1)c1ccccc1

256.109944

3.5798

38.69

true

false

BRD-K71763684

C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.211379

0.163582

0.187481

1.002551

0.998396

1.000474

0.986458

0.988897

0.987678

1.004764

0.959275

0.98202

null

SCB-36860850

GZGZRZHUQSOLRL-IABYTQIASA-N

1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

44,500,008

C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O

O=C(Nc1ccccc1)Nc1cccc2c1O[C@H](CNC(=O)Nc1cccc3ccccc13)CCNC2=O

663.266854

6.8866

123.24

true

false

SALICYLANILIDE

O=C(Nc1ccccc1)c1ccccc1O

0.18604

0.18965

0.187845

0.910246

0.854027

0.882137

1.001892

1.012902

1.007397

0.952735

0.8654

0.909068

null

0.162705

SCB-36222229

WKEDVNSFRWHDNR-UHFFFAOYSA-N

salicylanilide

6,872

O=C(Nc1ccccc1)c1ccccc1O

O=C(Nc1ccccc1)c1ccccc1

213.078979

2.6445

49.33

true

false

BRD-K09140990

C[C@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.237463

0.138283

0.187873

0.07106

0.074142

0.072601

0.265018

0.143043

0.20403

1.003578

0.848252

0.925915

null

SCB-31643981

RBDGKEGTWTXSMS-GTNJKRJXSA-N

1-[(2r,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,490,618

C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCC1CCCCC1)O2

590.30799

6.0816

94.14

true

false

GEMCITABINE HYDROCHLORIDE

Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

0.18258

0.19337

0.187975

0.794022

0.861098

0.82756

0.973031

1.022008

0.997519

0.868216

0.597168

0.732692

1.09405

null

SCB-76222529

OKKDEIYWILRZIA-UHFFFAOYSA-N

6-amino-3-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1h-pyrimidin-3-ium-2-one chloride

171,114,786

Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

O=c1ncccn1C1CCCO1

299.04844

-0.8668

110.6

true

false

FLORFENICOL

CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

0.18111

0.19491

0.18801

1.066984

0.989835

1.028409

1.011361

1.00971

1.010535

1.106947

0.880598

0.993773

null

SCB-70019855

AYIRNRDRBQJXIF-UHFFFAOYSA-N

2,2-dichloro-n-(3-fluoro-1-hydroxy-1-(4-(methanesulfonyl)phenyl)propan-2-yl)acetamide

5,201,447

CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

c1ccccc1

357.000463

1.3815

83.47

true

false

TOBRAMYCIN

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O

0.1929

0.18549

0.189195

0.960194

0.992928

0.976561

0.953995

0.932056

0.943026

1.199504

1.016901

1.108203

null

SCB-17206037

NLVFBUXFDBBNBW-UHFFFAOYSA-N

tobracin

5,496

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O

C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1

467.259128

-6.2958

268.17

true

false

EUGENOL

C=CCc1ccc(O)c(OC)c1

0.18803

0.19165

0.18984

0.991471

0.990625

0.991048

1.024873

1.023872

1.024372

0.872432

1.057727

0.96508

1.1026

0.683205

SCB-40638586

RRAFCDWBNXTKKO-UHFFFAOYSA-N

eugenol

3,314

C=CCc1ccc(O)c(OC)c1

c1ccccc1

164.08373

2.1293

29.46

true

false

BRD-K38663036

C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F

0.18995

0.191165

0.190557

0.989534

0.984251

0.986893

0.98854

0.980295

0.984417

0.981773

0.961558

0.971666

null

SCB-21229937

FDAULICGQFNBRP-DKGMKSHISA-N

(10s,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

60,185,740

C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc2ccccc2-c2ccccc2C1=O

O=C1NCC[C@@H](CNCc2ccccc2)OCc2ccccc2-c2ccccc21

540.259978

5.8623

53.01

true

false

PENICILLIN G POTASSIUM

CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+]

0.19314

0.18802

0.19058

1.088453

1.255722

1.172088

0.987408

1.005063

0.996236

0.65698

0.929096

0.793038

null

SCB-83888275

IYNDLOXRXUOGIU-UHFFFAOYSA-M

c16h17kn2o4s

101,828,753

CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+]

O=C(Cc1ccccc1)NC1C(=O)N2CCSC12

372.05461

-3.4699

89.54

true

false

BENZBROMARONE

CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1

0.19087

0.19187

0.19137

0.787625

0.945692

0.866659

1.17618

1.177895

1.177038

0.820493

0.779359

0.799926

1.02841

null

SCB-84001971

WHQCHUCQKNIQEC-UHFFFAOYSA-N

benzbromarone

2,333

CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1

O=C(c1ccccc1)c1coc2ccccc12

421.915318

5.4568

50.44

true

false

BEKANAMYCIN SULFATE

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O

0.18807

0.19525

0.19166

0.953509

1.006818

0.980163

1.001341

0.996194

0.998768

0.912647

0.828604

0.870626

null

SCB-51738467

YGTPKDKJVZOVCO-UHFFFAOYSA-N

5-amino-2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid

22,495,202

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O

C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1

581.221422

-7.9778

363

true

false

MENADIONE

CC1=CC(=O)c2ccccc2C1=O

0.19381

0.1901

0.191955

0.227505

0.226638

0.227071

1.041098

0.968817

1.004958

0.421393

0.469874

0.445634

null

0.564215

SCB-55046452

MJVAVZPDRWSRRC-UHFFFAOYSA-N

menadione

4,055

CC1=CC(=O)c2ccccc2C1=O

O=C1C=CC(=O)c2ccccc21

172.052429

2.0119

34.14

true

false

PLUMBAGIN

CC1=CC(=O)c2c(O)cccc2C1=O

0.18341

0.20064

0.192025

0.352795

0.391756

0.372275

0.827029

0.870175

0.848602

0.464915

0.481104

0.473009

null

0.72846

SCB-43375785

VCMMXZQDRFWYSE-UHFFFAOYSA-N

plumbagin

10,205

CC1=CC(=O)c2c(O)cccc2C1=O

O=C1C=CC(=O)c2ccccc21

188.047344

1.7175

54.37

true

false

BRD-K92693952

C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F

0.188254

0.195863

0.192058

1.079506

1.122678

1.101092

0.945482

0.861644

0.903563

0.98781

1.026657

1.007233

null

SCB-53587443

FDAULICGQFNBRP-BXOOBUKZSA-N

(10r,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

60,185,622

C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F

O=C1NCC[C@H](CNCc2ccccc2)OCc2ccccc2-c2ccccc21

540.259978

5.8623

53.01

true

false

DISULFIRAM

CCN(CC)C(=S)SSC(=S)N(CC)CC

0.193

0.19128

0.19214

0.095633

0.096501

0.096067

0.569688

0.650249

0.609969

0.318752

0.307333

0.313042

null

0.33197

SCB-88557186

AUZONCFQVSMFAP-UHFFFAOYSA-N

disulfiram

3,117

CCN(CC)C(=S)SSC(=S)N(CC)CC

null

296.050933

3.6212

6.48

true

false

BACAMPICILLIN HYDROCHLORIDE

CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl

0.18712

0.1986

0.19286

0.926669

1.044257

0.985463

1.014852

1.008191

1.011521

1.240444

1.187162

1.213803

null

SCB-37378412

IWVTXAGTHUECPN-UHFFFAOYSA-N

1-ethoxycarbonyloxyethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

6,419,451

CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl

O=C(Cc1ccccc1)NC1C(=O)N2CCSC12

501.133649

1.7176

137.26

true

false

RONNEL

COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl

0.19279

0.1935

0.193145

1.006604

0.988449

0.997527

1.02998

1.041868

1.035924

1.193093

1.093854

1.143473

null

0.1551

SCB-55244835

JHJOOSLFWRRSGU-UHFFFAOYSA-N

fenchlorphos

9,298

COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl

c1ccccc1

319.899735

4.5429

27.69

true

false

ORBIFLOXACIN

CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1

0.19171

0.19568

0.193695

1.085851

1.069311

1.077581

1.003294

1.003512

1.003403

0.918343

0.912997

0.91567

null

SCB-29898355

QIPQASLPWJVQMH-UHFFFAOYSA-N

1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

3,447,239

CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1

O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12

395.145676

2.6385

74.57

true

false

BRD-K48832780

C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F

0.182109

0.206362

0.194235

1.041314

1.031608

1.036461

1.04371

1.038779

1.041244

0.924267

0.968241

0.946254

null

SCB-81268494

IQZUEXURVFCKFC-FVJLSDCUSA-N

1-[[(8s,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

44,506,027

C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)OCc2cnnn2CCCC1=O

O=C1CCCn2nncc2CO[C@@H](CNC(=O)Nc2ccccc2)CCN1

526.251538

2.9853

112.82

true

false

BRD-K29126616

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.183367

0.207023

0.195195

0.801118

0.917785

0.859451

0.931684

1.012841

0.972263

0.971098

0.952633

0.961866

null

SCB-50429164

JFCUVFVNVPBJDX-CUVVAGTFSA-N

1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea

44,497,016

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1

O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

613.251204

5.7334

123.24

true

false

BRD-K57798346

C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.19489

0.19658

0.195735

1.027099

1.054471

1.040785

1.000487

0.984444

0.992465

0.980077

1.025985

1.003031

null

SCB-10048161

JFCUVFVNVPBJDX-BVFVYWQFSA-N

1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea

44,496,219

C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1

O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

613.251204

5.7334

123.24

true

false

BRD-K23999919

CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.15287

0.242695

0.197783

0.872658

0.962338

0.917498

1.009186

0.995384

1.002285

1.074695

1.007379

1.041037

null

SCB-36850023

GBZUPZRZKNXASB-KJMNMTOCSA-N

1-[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,618,074

CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2

636.349855

6.4867

103.37

true

false

THIMEROSAL

CC[Hg]Sc1ccccc1C(=O)[O-].[Na+]

0.20057

0.19502

0.197795

0.10015

0.109823

0.104987

0.046036

0.046553

0.046295

0.17877

0.18087

0.17982

null

0.158875

SCB-78757810

RTKIYNMVFMVABJ-UHFFFAOYSA-L

c9h9hgnao2s

102,509,829

C[CH2][Hg][S]c1ccccc1C(=O)[O-].[Na+]

c1ccccc1

405.992738

-1.4181

40.13

true

false

BRD-K44059200

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.203273

0.193147

0.19821

1.001013

1.033837

1.017425

0.985461

0.992314

0.988888

0.939501

0.979341

0.959421

null

SCB-80985349

JFCUVFVNVPBJDX-DYLHXGEVSA-N

1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea

44,497,601

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

613.251204

5.7334

123.24

true

false

NITROFURAZONE

NC(=O)NN=Cc1ccc([N+](=O)[O-])o1

0.20244

0.19457

0.198505

0.762065

0.694484

0.728275

0.995035

0.977761

0.986398

1.362858

1.243757

1.303307

null

SCB-37720163

IAIWVQXQOWNYOU-UHFFFAOYSA-N

nitrofural;nfz

1,839

NC(=O)NN=Cc1ccc([N+](=O)[O-])o1

c1ccoc1

198.038905

0.19

123.76

true

false

BRONOPOL

O=[N+]([O-])C(Br)(CO)CO

0.19846

0.201

0.19973

0.266659

0.240464

0.253562

0.063238

0.038092

0.050665

0.18222

0.174736

0.178478

null

SCB-55625421

LVDKZNITIUWNER-UHFFFAOYSA-N

bronopol

2,450

O=[N+]([O-])C(Br)(CO)CO

null

198.94802

-0.6611

83.6

true

false

FLOXURIDINE

O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F

0.20142

0.19974

0.20058

0.86476

0.833815

0.849287

1.04879

1.052256

1.050523

0.69542

0.842999

0.769209

null

SCB-11323874

ODKNJVUHOIMIIZ-UHFFFAOYSA-N

5-fluoro-2'-deoxyuridine

3,363

O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F

O=c1ccn(C2CCCO2)c(=O)[nH]1

246.0652

-1.6836

104.55

true

false

BRD-K39502340

C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F

0.15934

0.24273

0.201035

1.03391

0.844583

0.939247

1.032054

1.057718

1.044886

1.042015

1.083801

1.062908

null

SCB-60956905

IQZUEXURVFCKFC-XGHQBKJUSA-N

1-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

44,505,845

C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1

O=C1CCCn2nncc2CO[C@H](CNC(=O)Nc2ccccc2)CCN1

526.251538

2.9853

112.82

true

false

HEXESTROL

CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1

0.20095

0.20171

0.20133

1.212237

1.288208

1.250223

1.056264

1.053973

1.055118

0.744025

0.900709

0.822367

null

0.83876

SCB-88234565

PBBGSZCBWVPOOL-UHFFFAOYSA-N

dihydrodiethylstilbestrol

3,606

CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1

c1ccc(CCc2ccccc2)cc1

270.16198

4.7852

40.46

true

false

TRICLOSAN

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

0.19713

0.20562

0.201375

0.294817

0.230079

0.262448

0.053863

0.057481

0.055672

0.198722

0.265365

0.232044

null

0.15334

SCB-71564820

XEFQLINVKFYRCS-UHFFFAOYSA-N

triclosan

5,564

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

c1ccc(Oc2ccccc2)cc1

287.951163

5.1447

29.46

true

false

BRD-K46337260

COc1ccc(c(c1)OC)S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1cccc2ccccc12

0.203406

0.200059

0.201732

0.097662

0.093418

0.09554

0.097109

0.089343

0.093226

0.995072

0.921071

0.958071

null

SCB-40027680

GAVQWPCRIYZRRP-UDKTZTBJSA-N

1-[(2r,3r)-2-[[(2,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

46,907,808

COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1

O=C(Nc1cccc2c1O[C@@H](CNS(=O)(=O)c1ccccc1)CCNC2=O)Nc1cccc2ccccc12

676.256685

5.0418

146.74

true

false

DICHLOROPHEN

Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

0.20361

0.20171

0.20266

0.743286

0.771235

0.757261

1.053498

1.011103

1.0323

0.554134

0.88296

0.718547

null

0.153435

SCB-31384946

MDNWOSOZYLHTCG-UHFFFAOYSA-N

dichlorophen

3,037

Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

c1ccc(Cc2ccccc2)cc1

268.005785

3.9954

40.46

true

false

BRD-K19986423

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1

0.220898

0.184613

0.202755

0.893455

0.958187

0.925821

1.016257

1.015453

1.015855

1.015256

1.046402

1.030829

null

SCB-14364255

UHVFBCIFLDWRFM-DYLHXGEVSA-N

1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(phenylcarbamoylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

44,496,661

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

613.251204

5.7334

123.24

true

false

3beta-HYDROXYCHOL-5-ENIC ACID

CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

0.19648

0.20927

0.202875

1.059334

1.370494

1.214914

1.014627

0.99771

1.006169

1.005725

0.993479

0.999602

1.0615

null

SCB-85227697

HIAJCGFYHIANNA-UHFFFAOYSA-N

3-hydroxychol-5-en-24-oic acid

571,977

CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

C1=C2CCCCC2C2CCC3CCCC3C2C1

374.282095

5.4272

57.53

true

false

AMIKACIN HYDRATE

NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O

0.20103

0.20486

0.202945

1.180352

1.198564

1.189458

1.013622

1.0031

1.008361

1.224517

1.172569

1.198543

null

SCB-11349651

DTSOZYYWEZJFSS-UHFFFAOYSA-N

amikacin (hydrate)

121,595,911

NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O

C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1

603.296301

-9.2489

363.44

true

false

SPARFLOXACIN

CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1

0.20821

0.20002

0.204115

1.028634

1.046941

1.037787

1.015434

1.002288

1.008861

0.998883

1.058979

1.028931

null

SCB-42468464

DZZWHBIBMUVIIW-UHFFFAOYSA-N

5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-4-ium-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

4,921,673

CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1

O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12

392.165997

2.0816

100.59

true

false

THIAMPHENICOL

CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

0.20319

0.20507

0.20413

1.046003

1.180262

1.113132

1.010538

1.008063

1.0093

0.847894

0.993464

0.920679

null

SCB-52096759

OTVAEFIXJLOWRX-UHFFFAOYSA-N

racephenicol

5,433

CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

c1ccccc1

355.004799

0.4043

103.7

true

false

BRD-K60841303

C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F

0.301424

0.108673

0.205048

0.756413

0.679223

0.717818

0.997067

0.997777

0.997422

0.991349

0.990751

0.99105

null

SCB-75773427

AAENOGRDWGDRJO-PHVLTXCSSA-N

1-[[(10s,11r)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

54,637,758

C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F

O=C(NC[C@@H]1CCNC(=O)c2ccccc2-c2ccccc2CO1)Nc1ccccc1

569.250141

5.8942

82.11

true

false

CHLORTETRACYCLINE HYDROCHLORIDE

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl

0.20405

0.20868

0.206365

0.942088

0.956755

0.949421

1.014177

1.022431

1.018304

0.895515

0.878553

0.887034

null

SCB-11486953

CBHYYLPALVVVEY-UHFFFAOYSA-N

null

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl

O=C1C2=CC3C(=O)C=CCC3CC2Cc2ccccc21

514.090971

0.8608

181.62

true

false

CIPROFLOXACIN

O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O

0.20845

0.20519

0.20682

1.08797

1.0801

1.084035

1.005133

1.005699

1.005416

0.813884

0.861949

0.837916

null

0.169545

SCB-59856225

MYSWGUAQZAJSOK-UHFFFAOYSA-N

ciproxan

4,011,971

O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O

O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12

331.13322

1.5833

74.57

true

false

BRD-K58167259

C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F

0.212174

0.202422

0.207298

0.94433

1.027938

0.986134

0.877565

0.751622

0.814593

1.101136

1.12403

1.112583

null

SCB-53086994

FDAULICGQFNBRP-IHMCZWCLSA-N

(10s,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

60,185,734

C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F

O=C1NCC[C@@H](CNCc2ccccc2)OCc2ccccc2-c2ccccc21

540.259978

5.8623

53.01

true

false

BRD-K50197661

C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.246767

0.17074

0.208754

0.946381

0.939226

0.942803

0.95137

0.914388

0.932879

0.913152

0.986359

0.949756

null

SCB-50520764

JFCUVFVNVPBJDX-GOHWNWGWSA-N

1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea

44,497,858

C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

613.251204

5.7334

123.24

true

false

BRD-K25054202

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.233903

0.183886

0.208894

1.038636

0.167155

0.602896

0.955462

0.969977

0.962719

0.934902

1.01721

0.976056

null

SCB-83202623

IVGISJLMDFIDFY-IZVMNLJQSA-N

1-[(2r,3s)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,618,477

C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)CC1CCCCC1

O=C(Nc1ccccc1)Nc1cccc2c1O[C@@H](CNCC1CCCCC1)CCNC2=O

590.30799

6.0816

94.14

true

false

DRONEDARONE HYDROCHLORIDE

CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl

0.20123

0.21959

0.21041

0.101797

0.113004

0.1074

0.083875

0.059748

0.071811

0.252107

0.255684

0.253895

1.1345

1.08625

SCB-83008847

DWKVCQXJYURSIQ-UHFFFAOYSA-N

dibutyl-[3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propyl]azanium chloride

171,109,445

CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl

O=C(c1ccccc1)c1coc2ccccc12

592.273771

7.4708

88.85

true

false

BRD-K39196366

COc1ccccc1CN1[C@@H](c2ccc(cc2)CO)[C@@](Cc2ccccc2I)(C(=O)O)c2ccccc2C1=O

0.21614

0.20707

0.211605

0.983991

0.959283

0.971637

1.031066

1.024681

1.027874

0.991017

0.986765

0.988891

null

SCB-51527781

GLLUSXDVSKVOCY-NYDCQLBNSA-N

(3s,4s)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxylic acid

24,058,227

COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@@H]1c1ccc(CO)cc1

O=C1c2ccccc2C(Cc2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1

633.101221

5.7545

87.07

true

false

PHENYLMERCURIC ACETATE

CC(=O)O[Hg]c1ccccc1

0.20868

0.21486

0.21177

0.091892

0.092548

0.09222

0.042151

0.041707

0.041929

0.232208

0.205215

0.218712

null

0.174045

SCB-57193273

XEBWQGVWTUSTLN-UHFFFAOYSA-M

phenylmercury(1+);acetate

102,256,511

CC(=O)[O][Hg][c]1ccccc1

c1ccccc1

338.023072

0.8725

26.3

true

false

TRYPTAMINE

NCCc1c[nH]c2ccccc12

0.2095

0.21449

0.211995

0.952651

0.882705

0.917678

1.005264

0.99657

1.000917

0.833441

0.879705

0.856573

1.008055

0.911695

SCB-10575966

APJYDQYYACXCRM-UHFFFAOYSA-N

tryptamine

1,150

NCCc1c[nH]c2ccccc12

c1ccc2[nH]ccc2c1

160.100048

1.6691

41.81

true

false

DEMECLOCYCLINE HYDROCHLORIDE

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl

0.21287

0.21233

0.2126

1.149426

1.083343

1.116385

0.989726

0.990432

0.990079

0.935052

0.980929

0.95799

null

SCB-52418878

GVSJQNRGSCOSNJ-UHFFFAOYSA-N

null

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl

O=C1C2=CC3C(=O)C=CCC3CC2Cc2ccccc21

500.075321

0.6867

181.62

true

false

BRD-K15108141

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F

0.23271

0.192867

0.212789

1.037933

1.054327

1.04613

1.007644

0.959972

0.983808

0.588257

0.621239

0.604748

null

SCB-71683740

SDUQYLNIPVEERB-QPPQHZFASA-N

gemcitabine

60,750

Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1

O=c1ncccn1[C@H]1CCCO1

263.071762

-1.2886

110.6

true

false

BRD-K25463046

C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.193535

0.233844

0.213689

0.157245

0.157133

0.157189

0.037209

0.038423

0.037816

0.067947

0.074676

0.071311

null

SCB-51773084

PEUKOTPXCYQHOA-GAIIXZKLSA-N

1-[(3s,9r,10s)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,618,238

C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCC1CCCCC1)OCCCCCO2

690.396805

7.657

103.37

true

false

CHLORAMPHENICOL SODIUM SUCCINATE

O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+]

0.20812

0.22568

0.2169

0.939222

0.787994

0.863608

1.032873

1.009135

1.021004

0.713114

1.239645

0.97638

null

SCB-83467402

RPLOPBHEZLFENN-UHFFFAOYSA-M

c15h15cl2n2nao8

170,841,681

O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+]

c1ccccc1

444.010315

-3.006

158.9

true

false

STREPTOZOSIN

CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O

0.21904

0.21539

0.217215

1.003803

1.00191

1.002857

0.999906

1.011145

1.005526

1.290586

0.993618

1.142102

null

SCB-94639639

ZSJLQEPLLKMAKR-UHFFFAOYSA-N

1-methyl-1-nitroso-3-(2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl)urea

5,300

CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O

C1CCOCC1

265.091

-2.8909

151.92

true

false

LEVOTHYROXINE SODIUM

NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]

0.21079

0.22396

0.217375

1.06574

1.111814

1.088777

0.993685

1.002072

0.997879

1.106367

0.977307

1.041837

0.99399

null

SCB-97668590

YDTFRJLNMPSCFM-UHFFFAOYSA-M

sodium;2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoate

53,239,669

NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]

c1ccc(Oc2ccccc2)cc1

798.668644

0.2266

95.61

true

false

TETRACYCLINE HYDROCHLORIDE

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl

0.22445

0.21062

0.217535

1.015854

0.99785

1.006852

0.979909

0.983729

0.981819

1.158589

1.02217

1.09038

null

SCB-36517038

XMEVHPAGJVLHIG-UHFFFAOYSA-N

null

CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl

O=C1C2=CC3C(=O)C=CCC3CC2Cc2ccccc21

480.129943

0.2074

181.62

true

false

BRD-K61255301

COc1ccc(cc1)CN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.238879

0.198211

0.218545

0.092758

0.0747

0.083729

0.037807

0.043262

0.040534

0.059374

0.113321

0.086347

null

SCB-58899835

XGMQKVJTWVADHD-BYIYZAFRSA-N

1-[(3s,9s,10s)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,619,543

COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccccc1)OCCCCCO2

714.36042

7.2855

112.6

true

false

BRD-K62646317

COc1ccc(cc1)C#Cc1ccc2c(c1)[C@]1([C@H]([C@H]3N([C@@H]([C@@H](OC3=O)c3ccccc3)c3ccccc3)[C@H]1c1ccc(cc1)O)C(=O)O)C(=O)N2

0.245235

0.191963

0.218599

1.076493

1.143428

1.10996

1.002334

0.946588

0.974461

1.05405

1.001801

1.027926

null

SCB-35851037

CJTCNQDPNSJCFX-UNEYRYTCSA-N

(3s,3's,4'r,6's,8'r,8'ar)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

6,728,994

COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1

O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C[C@@]1(C(=O)Nc3ccc(C#Cc4ccccc4)cc31)[C@@H]2c1ccccc1

676.220951

6.1562

125.4

true

false

OXYQUINOLINE HEMISULFATE

O=S(=O)(O)O.Oc1cccc2cccnc12

0.22149

0.216

0.218745

0.3618

0.431183

0.396492

0.978225

1.000513

0.989369

0.211437

0.219644

0.21554

null

0.180235

SCB-19214834

MRUMAIRJPMUAPZ-UHFFFAOYSA-N

hydrogen sulfate;hydron;quinolin-8-ol

173,134,210

O=S(=O)(O)O.Oc1cccc2cccnc12

c1ccc2ncccc2c1

243.020143

1.2876

107.72

true

false

BRD-K11740712

CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.228708

0.21198

0.220344

0.921745

0.719037

0.820391

1.005227

1.007768

1.006498

1.032178

0.99563

1.013904

null

SCB-28553049

GBZUPZRZKNXASB-YTNVWYNJSA-N

1-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

44,501,835

CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C

O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2

636.349855

6.4867

103.37

true

false

ERYTHROMYCIN STEARATE

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.CCCCCCCCCCCCCCCCCC(=O)O

0.22495

0.21774

0.221345

1.053215

1.034747

1.043981

1.010039

0.980919

0.995479

1.348588

1.169583

1.259085

null

SCB-25850402

YAVZHCFFUATPRK-UHFFFAOYSA-N

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;octadecanoic acid

12,788,536

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.CCCCCCCCCCCCCCCCCC(=O)O

O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1

1,017.732772

8.1181

231.21

true

false

DOXYCYCLINE HYDROCHLORIDE

CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl

0.22259

0.22067

0.22163

0.979541

0.999466

0.989504

1.01217

1.007053

1.009612

1.153964

1.046258

1.100111

null

SCB-23655703

RUYHIJHUVHIMIR-UHFFFAOYSA-N

null

CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl

O=C1C2=CC3C(=O)C=CCC3CC2Cc2ccccc21

480.129943

0.0742

181.62

true

false

NITROXOLINE

O=[N+]([O-])c1ccc(O)c2ncccc12

0.21838

0.22508

0.22173

0.765264

0.725305

0.745284

0.999482

1.004346

1.001914

0.618781

0.600745

0.609763

null

0.156835

SCB-61122767

RJIWZDNTCBHXAL-UHFFFAOYSA-N

nitroxoline

19,910

O=[N+]([O-])c1ccc(O)c2ncccc12

c1ccc2ncccc2c1

190.037842

1.8486

76.26

true

false

BRD-K92266567

C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)C(F)(F)F

0.233905

0.211227

0.222566

0.810527

0.766144

0.788335

0.815919

0.835824

0.825871

1.018194

0.808273

0.913234

null

SCB-73700829

KOXMSPSJYAKKJP-GNBJCERTSA-N

1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

44,202,471

C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O

O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

681.238588

6.7522

123.24

true

false

BRD-K47079459

CCCCCCCCCCCCCCCC[N+](C)(C)C

0.210413

0.23501

0.222711

0.069927

0.068579

0.069253

0.0376

0.036369

0.036984

0.063968

0.067746

0.065857

null

SCB-37903054

RLGQACBPNDBWTB-UHFFFAOYSA-N

cetyltrimethylammonium

2,681

CCCCCCCCCCCCCCCC[N+](C)(C)C

null

284.331177

6.1739

0

true

false

BRD-K55859902

C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc(cc1)F

0.226565

0.219165

0.222865

0.977446

0.910796

0.944121

0.93538

0.933962

0.934671

0.993452

1.02552

1.009486

null

SCB-70368846

PCDNLARAOAHRSP-ANSQWYIGSA-N

1-[[(2r,3s)-10-[(4-fluorophenyl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

44,497,446

C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O

O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1

631.241782

5.8725

123.24

true

false

BRD-K92276243

ONC(=O)CCCCCCC(=O)N/N=C/c1cc(cc(c1O)I)I

0.176074

0.269659

0.222867

0.921091

0.962041

0.941566

0.860992

0.849106

0.855049

0.808412

0.658326

0.733369

null

SCB-26624234

LQQPTCAEZIOOIA-UHFFFAOYSA-N

null

O=C(CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO

c1ccccc1

558.946502

2.8975

111.02

true

false

BRD-K58262659

C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

0.248414

0.197906

0.22316

1.037002

0.953022

0.995012

0.972067

0.983291

0.977679

0.975726

0.958986

0.967356

null

SCB-42459782

ZWAOHEXOSAUJHY-ZIYNGMLESA-N

doxifluridine

18,343

C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O

O=c1ccn([C@H]2CCCO2)c(=O)[nH]1

246.0652

-1.6852

104.55

true

false

CLOXYQUIN

Oc1ccc(Cl)c2cccnc12

0.22215

0.22506

0.223605

0.51107

0.51708

0.514075

0.992429

0.995645

0.994037

0.506542

0.477192

0.491867

null

0.181985

SCB-77595738

CTQMJYWDVABFRZ-UHFFFAOYSA-N

5-chloro-8-hydroxyquinoline

2,817

Oc1ccc(Cl)c2cccnc12

c1ccc2ncccc2c1

179.013791

2.5938

33.12

true

false

AVOCATIN B

C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO

0.20415

0.24419

0.22417

1.050687

1.213924

1.132306

1.033955

1.041087

1.037521

1.0356

1.178724

1.107162

0.97879

null

SCB-32293718

MKQLKSXQNMNNHU-UHFFFAOYSA-N

avocatin b

6,710,748

C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO

null

570.48594

6.5826

121.38

true

false

ALTRETAMINE

CN(C)c1nc(N(C)C)nc(N(C)C)n1

0.22086

0.22993

0.225395

0.97021

1.038858

1.004534

1.023573

1.028557

1.026065

0.803052

1.153514

0.978283

1.15085

null

SCB-75876149

UUVWYPNAQBNQJQ-UHFFFAOYSA-N

altretamine

2,123

CN(C)c1nc(N(C)C)nc(N(C)C)n1

c1ncncn1

210.159295

0.0696

48.39

true

false

BRD-K41183466

COc1ccc(cc1)CN1CC[C@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(ccc3c12)OC)C(=O)Nc1ccc(cc1)F

0.220454

0.231331

0.225893

0.312884

0.202133

0.257508

1.034422

1.026345

1.030384

0.800475

0.876609

0.838542

null

SCB-74217805

WUCOAMJHHHSVPV-NDEPHWFRSA-N

null

COc1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(F)cc2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1

O=C(Nc1ccccc1)N1Cc2[nH]c3ccccc3c2C2(CCN(Cc3ccccc3)CC2)C1

558.264234

5.4391

90.06

true

false

BRD-K83820188

O[C@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl

0.21245

0.239954

0.226202

0.7701

0.649299

0.7097

1.020475

1.010361

1.015418

0.957476

0.968911

0.963194

null

SCB-76465599

XYSJWOZTUWPSNJ-UOGRCSNTSA-N

(3r,6ar,8r,10ar)-n-(3,4-dichlorophenyl)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

54,660,317

O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)c(Cl)c1

O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1

589.070482

5.1479

100.13

true

false

BRD-K75028125

COc1cccc(c1)CN1CC[C@]2(CC1)CN([C@H](CO)c1c2c2ccc(cc2n1C)OC)C(=O)Nc1ccc(cc1)F

0.277376

0.177967

0.227672

0.991633

0.943338

0.967486

0.974091

0.967767

0.970929

0.540289

0.628544

0.584417

null

SCB-10371769

FOJIKPIPMZXGMZ-GDLZYMKVSA-N

(1s)-n-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

60,190,318

COc1cccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(F)cc2)[C@H](CO)c2c3c3ccc(OC)cc3n2C)c1

O=C(Nc1ccccc1)N1Cc2[nH]c3ccccc3c2C2(CCN(Cc3ccccc3)CC2)C1

572.279884

5.4495

79.2

true

false