Datasets:
amirhallaji
/
Toxicity-Prediction-Task-ToxCast

Dataset card Data Studio Files
xet
 Community
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