Drug_ID
stringlengths 4
8
| Drug
stringlengths 2
342
| Y
float64 0
1
|
|---|---|---|
TOX1036
|
CCN(C)N=O
| 0
|
TOX1030
|
O=NN(c1ccccc1)c1ccccc1
| 0
|
TOX1031
|
O=Nc1ccc(Nc2ccccc2)cc1
| 0
|
TOX1032
|
CCCN(CCC)N=O
| 0
|
TOX9108
|
C[N+](C)(C)C
| 0
|
TOX1039
|
O=NN1CCCCCCC1
| 0
|
TOX2217
|
COc1cc(OC)c(OC)cc1C=O
| 0
|
TOX24401
|
N=C(N)c1ccccc1
| 0
|
TOX24400
|
CCCC[N+](CCCC)(CCCC)CCCC
| 0
|
TOX24402
|
CC(=O)CC(=O)OC(C)(C)C
| 0
|
TOX24405
|
N=C(N)NN
| 0
|
TOX24404
|
OCCSSCCO
| 0
|
TOX24407
|
Cc1ccc(C(N)=O)cc1N
| 0
|
TOX24409
|
ClCCCCCCCl
| 0
|
TOX3295
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
| 0
|
TOX25227
|
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
| 0
|
TOX12548
|
N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
| 0
|
TOX131
|
[Ba+2]
| 0
|
TOX135
|
c1ccccc1
| 0
|
TOX134
|
O=Cc1ccccc1
| 0
|
TOX5849
|
C=CCCC
| 0
|
TOX27868
|
CC(C)(c1ccccc1)c1ccccc1
| 0
|
TOX21575
|
O=C(O)COCC(=O)O
| 0
|
TOX5840
|
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
| 0
|
TOX5846
|
CCCCC
| 0
|
TOX29385
|
N#CC(C#N)=C(C#N)C#N
| 0
|
TOX29384
|
C1CCC2=NCCCN2CC1
| 0
|
TOX29387
|
O=C(O)c1c2ccccc2cc2ccccc12
| 0
|
TOX2666
|
C[N+](C)(C)CC(=O)[O-]
| 0
|
TOX29383
|
COc1ccc(C=O)cc1O
| 0
|
TOX29389
|
O=C1C(=O)c2cccc3cccc1c23
| 0
|
TOX29388
|
O=c1[nH][nH]c2ccccc12
| 0
|
TOX12591
|
CC1(C)C(=O)N(Cl)C(=O)N1Br
| 0
|
TOX26768
|
O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I
| 0
|
TOX5593
|
CNC(=O)N(c1ccccc1)c1ccccc1
| 0
|
TOX5590
|
CC1CCCC1
| 0
|
TOX5595
|
C=CC(=O)NCNC(=O)C=C
| 0
|
TOX28844
|
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
| 0
|
TOX10189
|
Nc1ccccc1-c1ccccc1
| 0
|
TOX17741
|
Cc1ccc(C(=O)c2ccccc2)cc1
| 0
|
TOX14997
|
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
| 0
|
TOX1311
|
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
| 0
|
TOX3567
|
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
| 0
|
TOX28843
|
CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 0
|
TOX6824
|
CCCCS
| 0
|
TOX28842
|
CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 0
|
TOX25221
|
Brc1c(NC2=NCCN2)ccc2nccnc12
| 0
|
TOX14192
|
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
| 1
|
TOX26713
|
C[S+](C)CCC(N)C(=O)O
| 0
|
TOX26712
|
NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]
| 0
|
TOX26243
|
Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1
| 0
|
TOX26242
|
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1
| 0
|
TOX26245
|
CCCCCCOC(=O)c1cccnc1
| 0
|
TOX26247
|
C/C(=N\Cc1ccccc1)c1ccccc1O
| 0
|
TOX26249
|
CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
| 0
|
TOX1359
|
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
| 0
|
TOX22007
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO
| 0
|
TOX22005
|
CCCCCCCCCCCCCC(=O)OCC(O)CO
| 0
|
TOX1358
|
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
| 0
|
TOX7997
|
C=CCN(CC=C)C(=O)C(Cl)Cl
| 0
|
TOX7991
|
CCCCCCCCCCCCCCCCO
| 0
|
TOX4183
|
C=CC(=O)OC
| 0
|
TOX4077
|
C1CSCCS1
| 0
|
TOX4072
|
CN(C)C(=O)C(c1ccccc1)c1ccccc1
| 0
|
TOX10698
|
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
| 0
|
TOX9169
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
| 0
|
TOX10432
|
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
| 0
|
TOX20719
|
CC(=O)CC(=O)Nc1ccc(C)cc1C
| 0
|
TOX20718
|
COc1cc(Cl)c(OC)cc1N
| 0
|
TOX20711
|
CCOC(=O)c1ccccc1C
| 0
|
TOX20710
|
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
| 0
|
TOX20713
|
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
| 0
|
TOX20712
|
CC[Sn](Br)(CC)CC
| 0
|
TOX20715
|
C=CC(=O)OCCOc1ccccc1
| 0
|
TOX20716
|
CCC(C)(C)C1CCC(O)CC1
| 0
|
TOX24879
|
CCC(CO)(CO)COCC(CC)(CO)CO
| 0
|
TOX24658
|
N=C1NC(=N)c2ccccc21
| 0
|
TOX24870
|
C=C(C)C(=O)OCCCCOC(=O)C(=C)C
| 0
|
TOX24655
|
CCCCCCCCCCCC(=O)N(CC)CC
| 0
|
TOX24656
|
N#CCCOCCOCCC#N
| 0
|
TOX24873
|
C=CC(=O)OCCCCCCCCCC
| 0
|
TOX24877
|
CCC(=O)Nc1cccc(N)c1
| 0
|
TOX28711
|
O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
| 0
|
TOX28714
|
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
| 0
|
TOX28717
|
Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1
| 0
|
TOX28716
|
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
| 0
|
TOX28719
|
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
| 0
|
TOX27831
|
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
| 0
|
TOX27830
|
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
| 0
|
TOX27832
|
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
| 0
|
TOX6228
|
CCOP(=O)(OCC)OCC
| 0
|
TOX6137
|
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
| 0
|
TOX2020
|
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
| 0
|
TOX6220
|
CCOc1cc(OCC)c(C(C)=O)cc1OCC
| 0
|
TOX6223
|
CC(=O)OCCOCCOCCOC(C)=O
| 0
|
TOX9904
|
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 0
|
TOX6132
|
Cn1cnc2c1c(=O)[nH]c(=O)n2C
| 0
|
TOX3701
|
CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
| 0
|
TOX14
|
CC(=O)C1C(=O)C=C(C)OC1=O
| 0
|
TOX5895
|
Nc1ccc(Nc2ccccc2)cc1
| 0
|
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