Drug_ID
stringlengths 4
8
| Drug
stringlengths 2
342
| Y
float64 0
1
|
|---|---|---|
TOX9575
|
C=COCC1CCC(CO)CC1
| 0
|
TOX25888
|
CC(=O)NC1CCSC1=O
| 0
|
TOX25889
|
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
| 0
|
TOX9572
|
CC1COc2ccccc2N1C(=O)C(Cl)Cl
| 0
|
TOX1761
|
CC(N)CN
| 0
|
TOX1762
|
CCC(C)O
| 0
|
TOX1764
|
CC(O)CN
| 0
|
TOX25885
|
O=c1oc2cc(O)ccc2s1
| 0
|
TOX617
|
C=CCc1ccc(O)c(OC)c1
| 0
|
TOX20540
|
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
| 0
|
TOX20547
|
CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
| 0
|
TOX28900
|
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
| 0
|
TOX28901
|
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
| 0
|
TOX28903
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
| 0
|
TOX24939
|
COc1c(Br)cc(Br)c(C)c1Br
| 0
|
TOX28905
|
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
| 1
|
TOX25082
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
| 0
|
TOX25081
|
O=C(O)c1ccccc1O.Oc1cccc2cccnc12
| 0
|
TOX25086
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
| 1
|
TOX25084
|
O=C(O)[C@@H](S)[C@H](S)C(=O)O
| 0
|
TOX25089
|
NS(=O)(=O)c1ccc(C(=O)O)cc1
| 0
|
TOX3542
|
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
| 0
|
TOX3540
|
CN(C)C(=O)Oc1ccc[n+](C)c1
| 1
|
TOX3548
|
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
| 0
|
TOX29277
|
Brc1cc2ccccc2c2ccccc12
| 0
|
TOX7032
|
CC(C)(N)CO
| 0
|
TOX7036
|
CC(C)(CO)CO
| 0
|
TOX7037
|
O=S1(=O)CCCC1
| 0
|
TOX7034
|
O=[N+]([O-])C(CO)(CO)CO
| 0
|
TOX7039
|
OCC(CO)(CO)COCC(CO)(CO)CO
| 0
|
TOX24429
|
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
| 0
|
TOX3727
|
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
| 0
|
TOX3725
|
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
| 0
|
TOX24423
|
C[N+](C)=CCl
| 0
|
TOX24421
|
CC(=O)c1cccnc1
| 0
|
TOX24420
|
O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21
| 0
|
TOX24427
|
O=CN1CCOCC1
| 0
|
TOX24425
|
COC(=O)CCC(=O)O
| 0
|
TOX12315
|
CCCCCCCCn1sc(Cl)c(Cl)c1=O
| 0
|
TOX12316
|
Cc1cc(O)cc(C)c1Cl
| 0
|
TOX29361
|
O=[Zr](Cl)Cl
| 0
|
TOX29367
|
c1ccc2cnncc2c1
| 0
|
TOX29366
|
COC(=O)c1ccc(CBr)cc1
| 0
|
TOX23814
|
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
| 0
|
TOX13402
|
O=P(O)(OCc1ccccc1)OCc1ccccc1
| 0
|
TOX154
|
Oc1ccc(Cl)cc1Cc1ccccc1
| 0
|
TOX153
|
ClCc1ccccc1
| 0
|
TOX152
|
OCc1ccccc1
| 0
|
TOX151
|
CC(=O)OCc1ccccc1
| 0
|
TOX17248
|
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1
| 0
|
TOX419
|
CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O
| 0
|
TOX5866
|
C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1
| 0
|
TOX21550
|
CC(C)=CCC[C@H](C)CCO
| 0
|
TOX5861
|
Nc1ccccc1C(=O)OCCc1ccccc1
| 1
|
TOX6802
|
CC(C)CC(O)CC(C)C
| 0
|
TOX26269
|
c1ccc2c(c1)OCC(CN1CCCCC1)O2
| 0
|
TOX26268
|
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
| 0
|
TOX11492
|
C=C(C)OC(C)=O
| 0
|
TOX26262
|
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
| 0
|
TOX26260
|
O=C1CC[C@@H](C(=O)O)N1
| 0
|
TOX26267
|
CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 0
|
TOX26266
|
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
| 0
|
TOX26265
|
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
| 0
|
TOX26264
|
CCOc1cc(NC(C)=O)ccc1C(=O)OC
| 0
|
TOX27242
|
COc1ccc(N)cc1N
| 0
|
TOX27241
|
O=C1NC(=O)C(=O)C(=O)N1
| 0
|
TOX27246
|
CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O
| 0
|
TOX27244
|
OCCCC1CCCCC1
| 0
|
TOX27248
|
Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2
| 0
|
TOX20731
|
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
| 0
|
TOX20736
|
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
| 0
|
TOX20735
|
C1CCC2(CCCCO2)OC1
| 0
|
TOX20739
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O
| 0
|
TOX20738
|
CN(C)CCCN1c2ccccc2CCc2ccccc21
| 0
|
TOX22390
|
[O-][n+]1ccccc1[S-]
| 0
|
TOX22394
|
O=S(=O)([O-])c1cccc2ccccc12
| 0
|
TOX22399
|
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1
| 0
|
TOX894
|
CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
| 0
|
TOX6059
|
N#CCCC#N
| 0
|
TOX28584
|
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1
| 0
|
TOX25103
|
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
| 1
|
TOX1575
|
CC(Cl)(Cl)C(=O)O
| 0
|
TOX6053
|
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
| 0
|
TOX1577
|
O=C(CCl)CCl
| 0
|
TOX28597
|
Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1
| 0
|
TOX28596
|
CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
| 0
|
TOX28593
|
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
| 1
|
TOX24633
|
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
| 0
|
TOX24631
|
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
| 0
|
TOX24638
|
CCO[Si](C)(CCCOCC1CO1)OCC
| 0
|
TOX1520
|
CCCCOCCOCCOCCO
| 0
|
TOX28739
|
COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC
| 0
|
TOX28731
|
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O
| 0
|
TOX28730
|
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
| 0
|
TOX28735
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1
| 0
|
TOX28734
|
CC(NN)c1ccccc1
| 0
|
TOX27817
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
| 0
|
TOX27815
|
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
| 0
|
TOX5640
|
Cc1cccc(C(=O)O)c1[N+](=O)[O-]
| 0
|
TOX27811
|
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O
| 0
|
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