Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 299
|
N#C/C(=C\C=C\c1ccccc1)c1ccc(F)cc1
| 1
|
Drug 302
|
CC(C)C(C)C
| 0
|
Drug 303
|
c1ccc2nc3c4ccccc4c4ccccc4c3cc2c1
| 1
|
Drug 304
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
| 1
|
Drug 305
|
CNc1ccccc1
| 0
|
Drug 307
|
c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1
| 1
|
Drug 309
|
CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-]
| 1
|
Drug 310
|
C/C=C1\C[C@@H]2C=C[C@H]1C2
| 0
|
Drug 311
|
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4
| 1
|
Drug 312
|
Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1
| 1
|
Drug 313
|
ON=C1CCCCC1
| 1
|
Drug 314
|
COC1=CC(=O)c2c3nc4ccccc4c-3c[nH]c2C1=O
| 1
|
Drug 315
|
N=C(N)NNc1ccc(N=NC(N)=S)cc1
| 1
|
Drug 316
|
CCc1c2ccccc2cc2c1ccc1ccccc12
| 1
|
Drug 317
|
Cc1cnc2c(ccc3c2nc(N)n3C)n1
| 1
|
Drug 326
|
Nc1cccc2cnsc12
| 1
|
Drug 327
|
COc1c2ccccc2[n+]([O-])c2occc12
| 0
|
Drug 328
|
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@H]1O2
| 1
|
Drug 329
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
| 0
|
Drug 331
|
O=C(O)CCC(=O)Nc1ccc(Cl)cc1
| 0
|
Drug 335
|
CC(C)(CO)C(O)C(=O)NCCC(=O)O
| 0
|
Drug 336
|
ClCc1ccc2ccc3cccc4ccc1c2c34
| 1
|
Drug 338
|
c1ccc2nccnc2c1
| 1
|
Drug 340
|
CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
| 1
|
Drug 341
|
C=C1CCC2CC1C2(C)C
| 0
|
Drug 342
|
N=C(N)NS(=O)(=O)c1ccc(N)cc1
| 0
|
Drug 343
|
CN(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
| 0
|
Drug 344
|
CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C
| 1
|
Drug 345
|
Nc1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1
| 1
|
Drug 348
|
C[C@@H](O)CN(C)c1ccc(NN)nn1
| 1
|
Drug 350
|
CC(=O)/C=C\C1=C(C)CCCC1(C)C
| 0
|
Drug 352
|
COc1cc([N+](=O)[O-])ccc1N
| 1
|
Drug 353
|
C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23
| 0
|
Drug 354
|
COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
| 0
|
Drug 355
|
CN(C)CCCN1C=CN(C)C1/C=N/O
| 0
|
Drug 356
|
CC12OOC1(C)c1c(ccc3ccccc13)O2
| 0
|
Drug 357
|
CN(C)CCNC(=O)c1cccc2nc(-c3ccccc3)oc12
| 0
|
Drug 359
|
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
| 0
|
Drug 360
|
CC(=O)OC[C@H](O)CO
| 1
|
Drug 361
|
COCC(=O)O
| 0
|
Drug 363
|
Cc1c(N)cccc1N=Nc1cccc(N)c1C
| 1
|
Drug 364
|
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
| 0
|
Drug 365
|
Clc1ccc(C(Cl)(Cl)Cl)cc1
| 1
|
Drug 366
|
CC(=O)c1ccc([N+](=O)[O-])[nH]1
| 1
|
Drug 368
|
NC(=O)c1cnccn1
| 0
|
Drug 369
|
OC1c2ccc3ccccc3c2C2OC2C1O
| 1
|
Drug 370
|
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
| 0
|
Drug 371
|
O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
| 0
|
Drug 372
|
CSc1cc(SC)c(N)c(C)c1N
| 1
|
Drug 374
|
CCOCCOCCOCC
| 0
|
Drug 375
|
COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
| 0
|
Drug 377
|
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
| 0
|
Drug 379
|
N/C(=N\OS(=O)(=O)O)c1ccccc1
| 0
|
Drug 380
|
ClCc1cc2cccc3ccc4c5ccccc5cc1c4c32
| 1
|
Drug 382
|
Cc1ccc2c(c1)C(C)c1cc(C)ccc1-2
| 0
|
Drug 383
|
CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45
| 1
|
Drug 384
|
CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1
| 1
|
Drug 386
|
O=S1(=O)CCCO1
| 1
|
Drug 388
|
O=C1OC(O)C(C(Cl)Br)=C1Cl
| 1
|
Drug 389
|
Cc1ccc(CN2C3c4ccccc4-c4ccccc4C32)cc1
| 1
|
Drug 390
|
Nc1ccc(Sc2ccccc2)cc1
| 1
|
Drug 391
|
CC(=O)N(O)c1ccc2ccccc2c1
| 1
|
Drug 392
|
CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
| 1
|
Drug 394
|
O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
| 1
|
Drug 396
|
CNc1ccc2nccnc2c1C
| 1
|
Drug 397
|
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1
| 0
|
Drug 398
|
Cc1c(Cl)cnc2ccccc12
| 0
|
Drug 399
|
O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F
| 1
|
Drug 403
|
C1=C[C@H]2O[C@H]2c2cc3ccc4cccc5ccc(c21)c3c45
| 1
|
Drug 404
|
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0
|
Drug 405
|
COP(=O)(OC)OC
| 1
|
Drug 406
|
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3
| 0
|
Drug 407
|
Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1
| 1
|
Drug 409
|
O=C(Nc1ccccc1)Nc1snc2ccccc12
| 0
|
Drug 411
|
C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1
| 0
|
Drug 412
|
C/C=C/c1cc(OC)ccc1OC
| 0
|
Drug 413
|
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
| 0
|
Drug 414
|
c1cc2cnncc2cn1
| 0
|
Drug 416
|
Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34
| 1
|
Drug 417
|
C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C
| 0
|
Drug 418
|
CC(=O)c1ccc2ccccc2c1
| 0
|
Drug 419
|
O=C(CCl)c1ccccc1
| 0
|
Drug 420
|
O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13
| 1
|
Drug 423
|
CCC(=O)Nc1snc2ccc(C)cc12
| 0
|
Drug 424
|
Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1O
| 0
|
Drug 427
|
CC(C)Oc1ccccc1OC(=O)N(C)N=O
| 1
|
Drug 428
|
O=[N+]([O-])c1ccc2c3c(c(O)ccc13)-c1ccccc1-2
| 1
|
Drug 430
|
CN(N=O)c1ccccc1
| 1
|
Drug 431
|
CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12
| 0
|
Drug 433
|
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1
| 0
|
Drug 436
|
Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1
| 1
|
Drug 439
|
Cc1cnc2ccc3c(nc(NC4OC(C(=O)O)C(O)C(O)C4O)n3C)c2n1
| 0
|
Drug 440
|
Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1
| 0
|
Drug 443
|
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2
| 1
|
Drug 444
|
CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C45CC(Cl)CCC5(C)C3CCC12C
| 0
|
Drug 446
|
C1CCCCCC2OC2CCCC1
| 0
|
Drug 448
|
O=c1c2c(O)cccc2oc2cc3c(c(O)c12)C1CCOC1O3
| 0
|
Drug 449
|
CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc3ccccc23)cc1
| 1
|
Drug 450
|
CC(=O)OCc1c2ccccc2cc2ccc3ccccc3c12
| 1
|
Drug 451
|
O=C(O)c1cc(O)c2cccc(O)c2n1
| 0
|
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