Datasets:
amirhallaji
/
Toxicity-Prediction-Task-Tox21

Dataset card Data Studio Files
xet
 Community
Drug_ID
stringlengths
4
8
Drug
stringlengths
2
342
Y
float64
0
1
TOX4912
C1CCC2CCCCC2C1
0
TOX4913
CCCCCCCCCC
0
TOX4916
C=CC(=O)NC(C)(C)CC(C)=O
0
TOX4917
CC(=O)CC(C)(C)O
0
TOX27353
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1
0
TOX21512
NC(=O)Nc1ccc(Cl)cc1
0
TOX21513
[O-][n+]1ccc(Cl)cc1
0
TOX21514
CCCCC/C=C\CCC=O
0
TOX26759
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
0
TOX21518
COc1ccc(CCO)cc1
0
TOX21519
CCCC(C)C(O)CC
0
TOX11980
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
1
TOX26155
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
0
TOX26154
O=C(/C=C/c1cccc(F)c1)NC1CC1
0
TOX26157
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
0
TOX26156
O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1
0
TOX26151
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
0
TOX26150
Cc1cccc(C)c1NC(=O)CN1CCCC1
0
TOX26153
NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
0
TOX26754
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C
1
TOX27203
CCC(=O)OCCOc1ccccc1
0
TOX27200
CC(=O)CCC1=C(C)CCCC1(C)C
0
TOX27201
COc1cc(C=O)ccc1OC(=O)C(C)C
0
TOX26752
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
0
TOX8726
CCCCCCCCCCCCCCOS(=O)(=O)[O-]
0
TOX5536
S=c1[nH]c2ccccc2[nH]1
1
TOX26750
CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O
0
TOX5538
S=C1NC=NC2N=CNC12
0
TOX6841
CCCCCCOC(=O)CCCCC(=O)OCCCCCC
0
TOX6842
CCCCCCCCCC(=O)OC
0
TOX6849
OC/C=C/CO
0
TOX290
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
0
TOX10588
CNCC(O)c1ccc(O)cc1
0
TOX292
O=CCCl
0
TOX293
O=C(CCl)c1ccccc1
0
TOX21850
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
0
TOX294
CC(=O)Nc1ccc(C(=O)CCl)cc1
0
TOX20002
CCCCOC(=O)c1ccccc1C(=O)O
0
TOX296
Nc1ccc(Cl)cc1
0
TOX22356
c1ccc(CCCc2ccccn2)cc1
0
TOX22352
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
0
TOX20268
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
0
TOX20265
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
0
TOX20266
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2
0
TOX391
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
0
TOX25342
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
0
TOX4729
COC(=O)Nc1nc2ccccc2[nH]1
0
TOX1530
O=C1CCCCC1Cl
0
TOX4726
NC(N)=O.OO
0
TOX4724
CCCCCCCC(=O)Cl
0
TOX7263
CCCCCOC(C)=O
0
TOX7267
CCCCCCCCCCCCCC
0
TOX7269
C=CCCCCCCCCCCCCCC
0
TOX3973
CSc1ccc(Cl)cc1
0
TOX3971
Clc1ccc2ccccc2c1
0
TOX3974
CS(=O)(=O)c1ccc(Cl)cc1
0
TOX742
NC(=O)CI
0
TOX743
IC(I)I
0
TOX740
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
0
TOX24580
C=CCOCC(CO)(COCC=C)COCC=C
0
TOX24582
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
0
TOX24584
C#CCN(C)[C@H](C)Cc1ccccc1
0
TOX24585
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1
0
TOX27852
OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1
0
TOX27850
COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
0
TOX27857
Cc1ccc(O)c(C(=O)c2ccccc2)c1
0
TOX27854
CN1CCc2cc3c(cc2C1O)OCO3
0
TOX27858
O=C(Oc1ccccc1)c1ccc(O)cc1
0
TOX25980
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
0
TOX25985
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321
1
TOX25989
CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
0
TOX25988
C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O
0
TOX299
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
0
TOX569
CCC1CO1
0
TOX563
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
1
TOX561
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl
0
TOX566
ClCC1CO1
0
TOX567
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
1
TOX3398
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
0
TOX25188
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
0
TOX25183
Cc1ccc(=O)n(-c2ccccc2)c1
0
TOX25182
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
0
TOX25180
NC(=O)CN1CC(O)CC1=O
0
TOX25184
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
0
TOX2371
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
1
TOX2377
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
1