Drug_ID
stringlengths 4
8
| Drug
stringlengths 2
342
| Y
float64 0
1
|
|---|---|---|
TOX3020
|
CCN1C(=O)NC(c2ccccc2)C1=O
| 0
|
TOX3027
|
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
| 0
|
TOX20800
|
CC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
TOX5110
|
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
| 0
|
TOX25232
|
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
| 0
|
TOX22514
|
OC[C@H](O)[C@@H](O)[C@H](O)CO
| 0
|
TOX25238
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
| 0
|
TOX6612
|
CC(C)COC(=O)C(C)C
| 0
|
TOX6615
|
C=C(C)C(=O)OCCOC(=O)C(=C)C
| 0
|
TOX15748
|
Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2
| 0
|
TOX14833
|
O=C([O-])Cc1cccc2ccccc12
| 0
|
TOX26524
|
CCN(CC)C(=O)c1cccnc1
| 0
|
TOX26525
|
COc1cc(O)cc(O)c1
| 0
|
TOX26523
|
O=C(O)[C@H](O)c1ccccc1
| 0
|
TOX22631
|
CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| 0
|
TOX22632
|
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
| 0
|
TOX22633
|
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
| 0
|
TOX4463
|
Nc1ccccc1S(=O)(=O)O
| 0
|
TOX1885
|
CC(O)CC(C)(C)O
| 0
|
TOX1886
|
CC(C)(C)CC(C)(C)N
| 0
|
TOX1888
|
CCCC(C)=O
| 0
|
TOX4465
|
Nc1nc2ccccc2[nH]1
| 0
|
TOX1106
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 0
|
TOX22180
|
CNC(=O)Nc1ccc(Cl)c(Cl)c1
| 0
|
TOX22181
|
CC(=O)Nc1ccc(C)c(Cl)c1
| 0
|
TOX22187
|
CCCCNC(=S)NCCCC
| 0
|
TOX22189
|
CC(C)N(c1ccccc1)C(C)C
| 0
|
TOX7877
|
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
| 0
|
TOX7875
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
| 0
|
TOX7870
|
CCCCCCCCCCC=CC1CC(=O)OC1=O
| 0
|
TOX4113
|
CCOP(=S)(CC)Sc1ccccc1
| 0
|
TOX27698
|
CC/C=C\CCCCO
| 0
|
TOX10138
|
CC(=O)CCC(C)=O
| 0
|
TOX21464
|
N#CCCNCCC#N
| 0
|
TOX21728
|
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
| 0
|
TOX21721
|
O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1
| 0
|
TOX24002
|
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
| 0
|
TOX27071
|
Cc1ccccc1CCO
| 0
|
TOX27070
|
Cc1nc(C)c(C)nc1C
| 0
|
TOX27072
|
CC1=CC(O)CC(C)(C)C1
| 0
|
TOX27078
|
C=C(C)[C@@H]1CC=C(C)CC1
| 0
|
TOX19719
|
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
| 0
|
TOX957
|
Nc1ccc(N)c([N+](=O)[O-])c1
| 0
|
TOX24914
|
O=C(O)c1cc(Cl)cc(Cl)c1O
| 0
|
TOX24913
|
CCCCCCCCCCCC(=O)NCCCN(C)C
| 0
|
TOX24911
|
CC(C)CCCCCOC(=O)CCS
| 0
|
TOX24919
|
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
| 0
|
TOX24918
|
C=CCOc1c(Br)cc(Br)cc1Br
| 0
|
TOX9739
|
F[B-](F)(F)F.[H+]
| 0
|
TOX6050
|
C(=C/c1ccccc1)\c1ccccc1
| 0
|
TOX5649
|
Cc1ccc2c(ccc3ccccc32)c1
| 0
|
TOX2968
|
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
| 0
|
TOX2614
|
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
| 0
|
TOX5642
|
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
| 0
|
TOX5641
|
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
| 0
|
TOX2612
|
CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
| 0
|
TOX1709
|
NC(=O)c1ccccc1
| 0
|
TOX25757
|
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
| 0
|
TOX9559
|
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
| 0
|
TOX25753
|
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
| 0
|
TOX25750
|
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 0
|
TOX18317
|
Oc1nc(Cl)c(Cl)cc1Cl
| 0
|
TOX4781
|
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
| 1
|
TOX4783
|
C=CC(=O)OCCCl
| 0
|
TOX12375
|
C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
| 0
|
TOX25533
|
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
| 0
|
TOX25536
|
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
| 0
|
TOX25537
|
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O
| 0
|
TOX25534
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
| 1
|
TOX12379
|
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C
| 0
|
TOX14792
|
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
| 0
|
TOX3568
|
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12
| 0
|
TOX28635
|
CCCCC(=O)[O-]
| 0
|
TOX7019
|
CCCCCCCCCCCCCC(=O)OC
| 0
|
TOX7014
|
CCCCCCC(C)O
| 0
|
TOX22494
|
CCC[Si](OC)(OC)OC
| 0
|
TOX27088
|
CC1=C(CC=O)C(C)(C)CCC1
| 0
|
TOX3702
|
NCCNCCNCCN
| 0
|
TOX3706
|
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
| 1
|
TOX4280
|
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
| 0
|
TOX4930
|
Cc1ccc(N)c(N)c1
| 0
|
TOX4931
|
CCCCCNCCCCC
| 0
|
TOX4284
|
COCC(C)O
| 0
|
TOX4937
|
c1ccc2c(c1)Oc1ccccc1S2
| 0
|
TOX4286
|
CC1CN1
| 0
|
TOX4287
|
CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
| 0
|
TOX25447
|
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
| 0
|
TOX25916
|
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
| 0
|
TOX173
|
ClCOCCl
| 0
|
TOX25007
|
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
| 0
|
TOX5886
|
CCOC(=O)C1OC1c1ccccc1
| 0
|
TOX5889
|
ONc1ccccc1
| 0
|
TOX5888
|
O=CC(=O)c1ccccc1
| 0
|
TOX21803
|
[Cu]I
| 0
|
TOX21530
|
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
| 0
|
TOX25005
|
ClCc1ccc(Cl)cc1Cl
| 0
|
TOX6867
|
O=C(O)CCCCCCCCC(=O)O
| 0
|
TOX6864
|
CCCCCCCC(=O)OC
| 0
|
TOX6863
|
CC(O)COCC(C)O
| 0
|
TOX26644
|
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
| 0
|
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