Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 452
|
CN1CCCC1=O
| 0
|
Drug 453
|
O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
| 0
|
Drug 454
|
CC(C)(O)C#N
| 0
|
Drug 456
|
NCCc1c[nH]cn1
| 0
|
Drug 458
|
Oc1ccc2c(O)cccc2c1
| 1
|
Drug 459
|
CCOC(=O)N(CCC=O)N=O
| 1
|
Drug 460
|
CCOC(C)C(=O)C(O)O
| 1
|
Drug 462
|
OC1C=Cc2c(cc3c(ccc4ccccc43)c2Br)C1O
| 0
|
Drug 463
|
Oc1ccc(Nc2ccc3ccccc3c2)cc1
| 0
|
Drug 464
|
COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1
| 1
|
Drug 466
|
O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12
| 1
|
Drug 467
|
C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 0
|
Drug 470
|
CC(=O)Nc1ccc2c(c1O)Cc1ccccc1-2
| 0
|
Drug 474
|
O=[N+]([O-])c1ccccc1SS/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl
| 1
|
Drug 475
|
CC(=O)c1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
| 1
|
Drug 477
|
CC1c2cc(F)ccc2-c2ccc(F)cc21
| 1
|
Drug 479
|
CC(=O)ON(OCc1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1
| 1
|
Drug 480
|
COc1ccc(-c2oc3ccccc3c(=O)c2[N+](=O)[O-])cc1[N+](=O)[O-]
| 1
|
Drug 481
|
CCCOS(C)(=O)=O
| 1
|
Drug 482
|
Cc1c(N)cccc1[N+](=O)[O-]
| 1
|
Drug 483
|
Nc1cnc2ccccc2c1
| 1
|
Drug 484
|
O=C(O)CCCCC1SCC2NC(=O)NC21
| 0
|
Drug 485
|
CC(C)(C)OOC(=O)c1ccccc1
| 1
|
Drug 488
|
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
| 0
|
Drug 489
|
CC1CC2c3cc(Br)cc4c3c(cn4CC3CC3)CC2N(C)C1
| 0
|
Drug 490
|
Cn1cnc2c3cccnc3ccc21
| 1
|
Drug 492
|
Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1
| 1
|
Drug 493
|
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
| 1
|
Drug 494
|
O=C1N(CO)[C@H](O)[C@@H](O)N1CO
| 1
|
Drug 497
|
Oc1ccc2c3ccccc3c3cc4ccccc4cc3c2c1
| 1
|
Drug 502
|
Clc1ccc2ncccc2c1
| 1
|
Drug 504
|
C=CC(=O)OCCCC
| 0
|
Drug 507
|
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O
| 1
|
Drug 508
|
Nc1c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2nc[n+]1[O-]
| 1
|
Drug 510
|
ONc1ccc(Sc2ccccc2)cc1
| 1
|
Drug 513
|
O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
| 1
|
Drug 514
|
C=CC(=O)NCCCN(C)C
| 0
|
Drug 515
|
Nc1cccc2nc3ccccc3c(N)c12
| 1
|
Drug 516
|
O=Nc1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43
| 1
|
Drug 517
|
Nc1ccc([N+](=O)[O-])cc1
| 1
|
Drug 519
|
Clc1cccc(Cl)c1
| 0
|
Drug 520
|
CCc1c2ccccc2cc2ccc3ccccc3c12
| 0
|
Drug 521
|
CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
| 0
|
Drug 522
|
Nc1ccc(-c2ccc(N)c(O)c2)cc1O
| 1
|
Drug 523
|
CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
| 1
|
Drug 524
|
NCCS
| 0
|
Drug 525
|
CC(=O)N(C)c1ccc(N=Nc2ccc(N(C)C(C)=O)cc2)cc1
| 0
|
Drug 526
|
C[n+]1c2ccccc2nc2ccccc21
| 1
|
Drug 528
|
C1CCCNCC1
| 0
|
Drug 530
|
Oc1ccc(Cl)cc1Cc1ccccc1
| 0
|
Drug 531
|
COc1ccc(N)cc1
| 1
|
Drug 532
|
CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O
| 1
|
Drug 533
|
O=[N+]([O-])c1ccc2[nH]c3c([N+](=O)[O-])cccc3c2c1
| 1
|
Drug 536
|
CCCCCCCCCCCCCCCCCC1=NCCN1CCO
| 0
|
Drug 537
|
Nc1cccc(-c2ccccc2)c1
| 1
|
Drug 539
|
NCCN1CCNCC1
| 0
|
Drug 540
|
Cc1ccc(N(CCCl)CCCl)cc1
| 0
|
Drug 541
|
OC1C=Cc2c(c3ccccc3c3cc4ccccc4cc23)C1O
| 1
|
Drug 542
|
COC(=O)c1cc2ccc3cccnc3c2[nH]1
| 0
|
Drug 545
|
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
| 1
|
Drug 546
|
CC(=O)Nc1ccc(C)c(N=[N+]([O-])c2cc(NC(C)=O)ccc2C)c1
| 0
|
Drug 552
|
CCOC(=O)c1[nH]c2ccccc2c1/N=C/c1ccc(C)cc1
| 0
|
Drug 553
|
c1ccc2c(c1)-c1cc3ccc4ccccc4c3cc1C1NC21
| 1
|
Drug 555
|
CN(C)C1CCCCC1
| 0
|
Drug 556
|
CC(Br)C(=O)Nc1ccccc1
| 1
|
Drug 557
|
O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCSSCCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
| 0
|
Drug 558
|
CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
| 0
|
Drug 559
|
O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
| 1
|
Drug 562
|
O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
| 1
|
Drug 563
|
CCCCCCCCC
| 0
|
Drug 564
|
CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
| 0
|
Drug 566
|
Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)O)c1
| 0
|
Drug 568
|
CC/C=C/C=C/C=C/C=C/C=C/OCCC
| 1
|
Drug 569
|
COC[C@H](O)Cn1ccnc1[N+](=O)[O-]
| 1
|
Drug 570
|
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
| 0
|
Drug 571
|
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)CO
| 1
|
Drug 572
|
C=C(C)C(C)Cl
| 1
|
Drug 573
|
COc1c(C(=O)O)c(O)nc2ccccc12
| 0
|
Drug 575
|
O=C1CCC(=O)O1
| 0
|
Drug 577
|
CC(C)(C)CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
| 1
|
Drug 578
|
Cc1cccc2ccccc12
| 0
|
Drug 579
|
CCOC(=O)C(N)CS
| 1
|
Drug 580
|
C1=C[C@@H]2c3ccccc3O[C@@H]2O1
| 1
|
Drug 581
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
| 0
|
Drug 583
|
NC(N)=S
| 0
|
Drug 584
|
Nc1ccc(Cl)cc1N
| 1
|
Drug 587
|
O=Nc1ccc(-c2ccccc2)cc1
| 1
|
Drug 588
|
C=CCN(CC=C)CC=C
| 0
|
Drug 589
|
O=C(Cl)C(Cl)Cl
| 1
|
Drug 590
|
COc1cc(OC)c2c(=O)c3cc(OC)ccc3oc2c1
| 1
|
Drug 591
|
CC(=O)c1ccccn1
| 0
|
Drug 593
|
Nc1cc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)cc1N=Nc1ccc(S(N)(=O)=O)cc1
| 1
|
Drug 594
|
COC(=O)C(C)CN=[N+]=[N-]
| 1
|
Drug 596
|
O=NN1CCCCC1
| 1
|
Drug 597
|
CSCCC(=O)N1C(C(=O)O)CSC1c1ccccc1O
| 0
|
Drug 598
|
O=[N+]([O-])c1cc2c(ccc3cc(N(CCCl)CCCl)ccc32)o1
| 1
|
Drug 600
|
FC(F)OC(Cl)C(F)(F)F
| 0
|
Drug 601
|
Nc1ccc(S(=O)(=O)O)cc1
| 0
|
Drug 602
|
O=c1c(Cl)c(Cl)cnn1S(=O)(=O)c1ccc(Cl)cc1
| 0
|
Drug 603
|
CCCCCCCCCc1ccc(O)cc1
| 0
|
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