Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 7268
|
CN(C)OC(=O)COc1ccc(Cl)cc1Cl
| 0
|
Drug 7270
|
c1ccc2cc(C3CO3)ccc2c1
| 1
|
Drug 7272
|
NC1=NC(C(=O)O)CS1
| 0
|
Drug 7279
|
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O
| 0
|
Drug 7289
|
COc1ccc2c3c([nH]c2c1)C1CC2C(CN1CC3)C(OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC(OC)C2OC(C)=O
| 0
|
Drug 7302
|
CCOP(=S)(OCC)SCCSCC
| 0
|
Drug 7306
|
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
| 0
|
Drug 7307
|
O=C1c2ccccc2C(=O)c2c1ccc(C1OC(CO)C(O)C(O)C1O)c2O
| 1
|
Drug 7311
|
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
| 0
|
Drug 7317
|
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3=O
| 1
|
Drug 7319
|
Cc1ccc2cc3c(c4c2c1CC4)C(O)C(O)c1ccccc1-3
| 1
|
Drug 7320
|
CC1C=Cc2c1ccc1c2ccc2ccccc21
| 1
|
Drug 7321
|
NC(=O)N(CCCC(N)C(=O)O)N=O
| 1
|
Drug 7322
|
Cc1ccccc1C(OCCN(C)C)c1ccccc1
| 0
|
Drug 7324
|
CN(C)C(=O)N(C)N=O
| 1
|
Drug 7328
|
c1ccc(-c2ccc(C3CO3)cc2)cc1
| 1
|
Drug 7330
|
C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45
| 1
|
Drug 7331
|
C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34
| 1
|
Drug 7332
|
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC41
| 1
|
Drug 7333
|
c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1OC1CC4
| 1
|
Drug 7334
|
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
| 0
|
Drug 7341
|
O=C1c2ccccc2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)ccc(O)c21
| 1
|
Drug 7346
|
CCCCN(CCC(C)O)N=O
| 1
|
Drug 7349
|
CNC(C)Cc1ccccc1
| 0
|
Drug 7350
|
CCCCC(CC)COC(=O)CCCCC(=O)O
| 0
|
Drug 7351
|
CC12C/C(=C/O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
| 0
|
Drug 7352
|
CC1CCOS(=O)(=O)O1
| 1
|
Drug 7355
|
CC(C#N)CCC#N
| 1
|
Drug 7356
|
CC(Cl)CN(C)C
| 1
|
Drug 7357
|
[O-][n+]1ccc(NO)c2ccccc21
| 1
|
Drug 7360
|
C/C=C1/CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23
| 1
|
Drug 7372
|
CC1=CCC2C(C)=CCC(C(C)(C)C)C2C1
| 0
|
Drug 7379
|
CC(=O)OC(c1ccccc1)N(C)N=O
| 1
|
Drug 7381
|
C1=CC2c3ccccc3OC2O1
| 1
|
Drug 7386
|
O=C1c2cccc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21
| 1
|
Drug 7389
|
CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
| 1
|
Drug 7390
|
CC[N+]([O-])(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2
| 1
|
Drug 7392
|
CC1CCc2c1ccc1c2ccc2ccccc21
| 1
|
Drug 7398
|
CC1CN(N=O)CC(C)N1N=O
| 1
|
Drug 7402
|
CC1CN(N=O)C(C)CN1N=O
| 1
|
Drug 7403
|
CC1CN(N=O)CCN1N=O
| 1
|
Drug 7404
|
O=NN1CCC=C(C(=O)O)C1
| 1
|
Drug 7405
|
CCCCN(CC(O)CC)N=O
| 1
|
Drug 7412
|
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
| 0
|
Drug 7414
|
CC(O)COC(C)(C)C
| 1
|
Drug 7415
|
C=C1C(=O)OC2CC(C)C3CC(OCC)OC(OCC)C3(C)CC12
| 1
|
Drug 7416
|
C=C1C(=O)OC2CC(C)C3CC(O)OC(O)C3(C)CC12
| 1
|
Drug 7418
|
O=NN1CCC(Br)C(Br)C1
| 1
|
Drug 7425
|
c1csc(-c2nc(N3CCOCC3)c3ccccc3n2)c1
| 1
|
Drug 7429
|
COc1cc2c(c3oc(=O)c4c(c13)C(Cl)C(Cl)C4=O)C1C=COC1O2
| 1
|
Drug 7430
|
COc1ccc2c(ccc3c4c(ccc32)C(C)=CC4)c1
| 1
|
Drug 7431
|
Cc1cc2c(ccc3ccccc32)c2c1C(C)CC2
| 1
|
Drug 7432
|
CC1=CCc2c1cc(C)c1c2ccc2ccccc21
| 1
|
Drug 7433
|
Cc1c2c(c3ccc4ccccc4c3c1C)CCC2C
| 1
|
Drug 7434
|
COc1cc2c(c3ccc4ccccc4c13)CCC2C
| 1
|
Drug 7435
|
Cc1cc2c(c3ccc4ccccc4c13)CCC2C
| 1
|
Drug 7443
|
CC(=O)OC(c1ccc2c(c1)OCO2)C1CO1
| 1
|
Drug 7444
|
OC(c1ccc2c(c1)OCO2)C1CO1
| 1
|
Drug 7451
|
c1ccc2c3c4c(ccc5cccc(c54)C4OC34)cc2c1
| 1
|
Drug 7458
|
OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O
| 1
|
Drug 7467
|
Nc1ccc(-c2ccc(N)c(Cl)c2)c(Cl)c1
| 1
|
Drug 7470
|
C=CC(OC(C)=O)c1ccc(OC)cc1
| 1
|
Drug 7471
|
C=CC(OC(C)=O)c1ccc(OC)c2ccccc12
| 1
|
Drug 7475
|
Nc1ccc(N)c(Cl)c1
| 1
|
Drug 7491
|
Cc1nc(N)c(C)c2c1[nH]c1ccccc12
| 1
|
Drug 7492
|
CC1=NC(N)=CC2c3ccccc3NC12
| 1
|
Drug 7495
|
Cc1c2ccccc2cc2c3c(ccc12)C=CC(O)C3O
| 1
|
Drug 7496
|
Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3
| 1
|
Drug 7511
|
Cc1cc(N)ccc1NOS(=O)(=O)O
| 1
|
Drug 7514
|
O=C(O)C1OC(N(O)c2ccc(-c3ccccc3)cc2)C(O)C(O)C1O
| 1
|
Drug 7515
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(O)(C2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(C)(O)C1O
| 0
|
Drug 7522
|
O=NN1CCCC(Cl)C1
| 1
|
Drug 7524
|
OC1c2c(cc3ccc4cccc5ccc2c3c45)C2OC2C1O
| 1
|
Drug 7525
|
O=NN1CCC(c2ccccc2)CC1
| 1
|
Drug 7526
|
c1ccc2c(c1)ccc1c3ccccc3c(C3CO3)cc21
| 1
|
Drug 7527
|
Cc1c2ccccc2c(C2CO2)c2ccccc12
| 1
|
Drug 7531
|
CNC1CC(OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
| 1
|
Drug 7533
|
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C2C=COC2O1
| 1
|
Drug 7534
|
CC1CC2OC(=O)C(C)C2CC2(C)C(O)CC(O)CC12
| 1
|
Drug 7535
|
Cc1ccc2cc3c4c(ccc3c3c2c1CC3)C=CC(O)C4O
| 1
|
Drug 7538
|
OCC1CCC(n2cnc3c(O)ncnc32)O1
| 1
|
Drug 7544
|
CC1CCCCN1N=O
| 1
|
Drug 7546
|
c1cc2c(cc1CC1CO1)OCO2
| 1
|
Drug 7547
|
N=c1ccn(C2CCC(CO)O2)c(=O)[nH]1
| 1
|
Drug 7551
|
O=C(O)C1(O)CC(O)C(O)C(O)C1
| 0
|
Drug 7552
|
COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
| 0
|
Drug 7554
|
ClC1CO1
| 1
|
Drug 7560
|
ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl
| 1
|
Drug 7563
|
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O
| 1
|
Drug 7568
|
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
| 0
|
Drug 7587
|
CCCCCCCCCCCCOCCO
| 0
|
Drug 7593
|
CCOP(=S)(CC)Sc1ccccc1
| 0
|
Drug 7598
|
C=C(C)C1CC=C(C)C(OC(C)=O)C1
| 0
|
Drug 7602
|
CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C
| 0
|
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