Drug_ID
stringlengths 6
9
| Drug
stringlengths 4
325
| Y
float64 0
1
|
|---|---|---|
Drug 0
|
O=[N+]([O-])c1ccc(Cl)cc1
| 0
|
Drug 3
|
Nc1ccc([N+](=O)[O-])cc1
| 1
|
Drug 4
|
O=[N+]([O-])c1ccc(O)cc1
| 0
|
Drug 15
|
O=C(O)c1ccc(C(=O)O)cc1
| 0
|
Drug 22
|
Cl[Dy](Cl)Cl
| 0
|
Drug 38
|
CCN(CC)CCO
| 0
|
Drug 45
|
CCCCCC(CO)CCC
| 0
|
Drug 46
|
OB(O)O
| 0
|
Drug 55
|
OCc1ccccc1
| 0
|
Drug 59
|
N#Cc1cccnc1
| 0
|
Drug 65
|
ON=C1CCCCC1
| 0
|
Drug 71
|
CCNc1nc(N)nc(Cl)n1
| 0
|
Drug 77
|
CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1
| 0
|
Drug 81
|
O=Cc1ccccc1S(=O)(=O)[O-].[Na+]
| 0
|
Drug 85
|
C1N2CN3CN1CN(C2)C3
| 0
|
Drug 89
|
c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
| 0
|
Drug 92
|
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
| 0
|
Drug 94
|
CC(Oc1cccc(Cl)c1)C(=O)O
| 0
|
Drug 102
|
CC(C)OC(=O)Nc1cccc(Cl)c1
| 1
|
Drug 107
|
C=CCOc1nc(OCC=C)nc(OCC=C)n1
| 0
|
Drug 112
|
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
| 0
|
Drug 120
|
Nc1ccc(Nc2ccccc2)cc1
| 0
|
Drug 121
|
Brc1ccc(Oc2ccccc2)cc1
| 0
|
Drug 122
|
CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
| 0
|
Drug 123
|
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
| 0
|
Drug 135
|
c1ccc(Cc2ccccc2)cc1
| 0
|
Drug 140
|
c1ccc(Oc2ccccc2)cc1
| 0
|
Drug 142
|
CCCCCCC(C=O)=Cc1ccccc1
| 1
|
Drug 153
|
N=C(Nc1ccccc1)Nc1ccccc1
| 1
|
Drug 164
|
N#CC(Br)(Br)C(N)=O
| 0
|
Drug 166
|
CCNc1cccc(C)c1
| 0
|
Drug 174
|
ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl
| 1
|
Drug 180
|
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
| 0
|
Drug 183
|
COP(N)(=O)SC
| 0
|
Drug 184
|
Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
| 0
|
Drug 204
|
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
| 1
|
Drug 206
|
CCCCC(CC)COC(C)=O
| 0
|
Drug 208
|
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
| 1
|
Drug 210
|
C=CC(=O)OCC(CC)CCCC
| 0
|
Drug 218
|
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
| 0
|
Drug 229
|
C1CN(SSN2CCOCC2)CCO1
| 1
|
Drug 230
|
C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
| 0
|
Drug 237
|
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
| 1
|
Drug 238
|
O=C(C=Cc1ccccc1)OCc1ccccc1
| 1
|
Drug 260
|
CCNc1ccccc1
| 0
|
Drug 293
|
Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
| 0
|
Drug 295
|
CCCCc1ccc(N)cc1
| 0
|
Drug 316
|
CCCCCCCCCc1ccc(O)cc1
| 1
|
Drug 317
|
CCCCCCCCCCCCc1ccc(O)cc1
| 1
|
Drug 322
|
CCCCc1ccccc1
| 0
|
Drug 325
|
OCC=Cc1ccccc1
| 0
|
Drug 333
|
CCCCCCCC1CCC(=O)O1
| 0
|
Drug 338
|
CCCCC(CC)CO
| 0
|
Drug 361
|
CCCC1CCC(=O)O1
| 0
|
Drug 368
|
CCOC(=O)CC
| 0
|
Drug 379
|
CCCC(=O)OCC
| 0
|
Drug 380
|
CCNC(=S)NCC
| 0
|
Drug 386
|
O=C1CCCCCN1
| 0
|
Drug 388
|
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O
| 1
|
Drug 397
|
CC(=O)OC/C=C(\C)CCC=C(C)C
| 0
|
Drug 404
|
CCCCOC(=O)CCCCC(=O)OCCCC
| 0
|
Drug 408
|
COC(=O)Nc1nc2ccccc2[nH]1
| 1
|
Drug 412
|
CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.[Na+]
| 1
|
Drug 417
|
CC(C)=CCCC(C)CCO
| 0
|
Drug 418
|
CC(C)=CCCC(C)CC=O
| 0
|
Drug 419
|
CC(C)=CCC/C(C)=C/CO
| 0
|
Drug 420
|
CC(C)=CCC/C(C)=C\CO
| 0
|
Drug 422
|
CCCC(=O)OCCC(C)C
| 0
|
Drug 434
|
Cc1ccc(Cl)cc1
| 0
|
Drug 435
|
Cc1ccc(O)cc1
| 0
|
Drug 436
|
Cc1ccc(S)cc1
| 1
|
Drug 438
|
Clc1ccc(Cl)cc1
| 0
|
Drug 449
|
COC(=O)CCC(=O)OC
| 0
|
Drug 450
|
CCCCCC(=O)CC
| 0
|
Drug 454
|
CCC[Si](OC)(OC)OC
| 0
|
Drug 458
|
C=C[Si](OCCOC)(OCCOC)OCCOC
| 0
|
Drug 462
|
C1CC2OC2CC1C1CO1
| 0
|
Drug 464
|
Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21
| 0
|
Drug 468
|
BrCCBr
| 0
|
Drug 487
|
C=CCO
| 0
|
Drug 490
|
O=CCCl
| 1
|
Drug 492
|
CCCCCCCCCOS(=O)(=O)[O-].[Na+]
| 0
|
Drug 504
|
CC(O)CC(C)(C)O
| 0
|
Drug 507
|
C[Si](C)(C)O[Si](C)(C)C
| 0
|
Drug 510
|
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
| 0
|
Drug 511
|
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
| 1
|
Drug 512
|
C#CC(C)(O)CC(C)C
| 0
|
Drug 518
|
O=C(O)C1CCC(C(=O)O)CC1
| 0
|
Drug 524
|
CC(CC=O)CCCC(C)(C)O
| 0
|
Drug 532
|
CCCC(=O)O
| 0
|
Drug 536
|
CN(C)CCO
| 0
|
Drug 543
|
CC(C)CC(C)O
| 0
|
Drug 551
|
CC(=O)OC(C)C
| 0
|
Drug 558
|
CC1COC(=O)O1
| 0
|
Drug 561
|
Cc1cccc(C)c1
| 0
|
Drug 562
|
Cc1cccc(O)c1
| 0
|
Drug 566
|
Nc1cccc(N)c1
| 0
|
Drug 570
|
CCCCCCCOC(=O)c1ccc(O)cc1
| 1
|
Drug 578
|
Cc1cc(C)cc(C)c1
| 0
|
Drug 579
|
Cc1cc(C)cc(O)c1
| 0
|
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 20