Drug_ID
stringlengths 4
8
| Drug
stringlengths 2
342
| Y
float64 0
1
|
|---|---|---|
TOX25591
|
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
| 0
|
TOX445
|
CC(C)OC(=O)COc1ccc(Cl)cc1Cl
| 0
|
TOX444
|
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
| 0
|
TOX447
|
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
| 0
|
TOX441
|
CC(Oc1cc(Cl)ccc1Cl)C(=O)O
| 0
|
TOX440
|
CC(Oc1ccc(Cl)cc1Cl)C(=O)O
| 0
|
TOX443
|
CCCCOC(=O)COc1ccc(Cl)cc1Cl
| 0
|
TOX442
|
O=C(O)COc1ccc(Cl)cc1Cl
| 0
|
TOX119
|
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
| 0
|
TOX118
|
[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
| 1
|
TOX449
|
COP(=O)(OC)OC=C(Cl)Cl
| 0
|
TOX448
|
CC(Cl)CCl
| 0
|
TOX13447
|
CC(C)N(C)C
| 0
|
TOX13445
|
CN(C)CCCNCCCN
| 0
|
TOX29300
|
CCn1cc[n+](C)c1
| 0
|
TOX25905
|
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
| 1
|
TOX25452
|
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
| 0
|
TOX5825
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
| 0
|
TOX9282
|
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
| 0
|
TOX22459
|
CCCCCCCCCCCCCC[n+]1ccccc1
| 0
|
TOX25330
|
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
| 0
|
TOX25332
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
| 0
|
TOX4991
|
ClC=CCl
| 0
|
TOX4993
|
O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
| 0
|
TOX4994
|
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl
| 0
|
TOX4997
|
O=[N+]([O-])c1cccc(Cl)c1Cl
| 0
|
TOX4999
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
| 0
|
TOX15592
|
CCCCCCCC/C=C/CCCOC(C)=O
| 0
|
TOX26739
|
NCCNC(=O)c1ccc(Cl)cn1
| 0
|
TOX26738
|
O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
| 0
|
TOX26734
|
Nc1c2c(nc3c1CCC3)CCCC2
| 0
|
TOX26736
|
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
| 0
|
TOX26227
|
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
| 0
|
TOX26226
|
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
| 0
|
TOX26224
|
OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
TOX26223
|
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1
| 1
|
TOX26222
|
c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
| 0
|
TOX26221
|
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
| 0
|
TOX26229
|
CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1
| 0
|
TOX26228
|
O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
| 0
|
TOX4337
|
CCN(CC)C(=O)SCc1ccc(Cl)cc1
| 0
|
TOX4331
|
[TlH2+]
| 0
|
TOX4338
|
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
| 0
|
TOX5326
|
[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
| 0
|
TOX7975
|
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
| 0
|
TOX7974
|
CC(=O)OC1CCC(C(C)(C)C)CC1
| 0
|
TOX7970
|
CC(C)(O)CCCC1=CCC(C=O)CC1
| 0
|
TOX511
|
Cc1cc(-c2ccc(N)c(C)c2)ccc1N
| 0
|
TOX4051
|
CC(C)OP(C)(=O)OC(C)C
| 0
|
TOX5328
|
O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21
| 0
|
TOX4052
|
CC1=C(C)S(=O)(=O)CCS1(=O)=O
| 0
|
TOX4055
|
COS(=O)(=O)OC
| 0
|
TOX7163
|
CNC
| 0
|
TOX27178
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
| 0
|
TOX27179
|
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
| 0
|
TOX27173
|
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
| 0
|
TOX27174
|
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
| 0
|
TOX27176
|
C1=CCC(c2ccccc2)CC1
| 0
|
TOX27177
|
Cc1ccc(-c2ccccc2)cc1
| 0
|
TOX9289
|
CCC12COCN1COC2
| 0
|
TOX20770
|
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
| 0
|
TOX28553
|
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 0
|
TOX28883
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
| 0
|
TOX28550
|
O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2]
| 0
|
TOX28885
|
CC(=O)NC(CCC(N)=O)C(=O)O
| 0
|
TOX28556
|
CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN
| 0
|
TOX21827
|
O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1
| 0
|
TOX28889
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
TOX28888
|
O=P([O-])([O-])OC(CO)CO
| 0
|
TOX28559
|
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
| 0
|
TOX24852
|
c1cc(CCCc2ccncc2)ccn1
| 0
|
TOX24851
|
C=CC(=O)OCC(O)COc1ccccc1
| 0
|
TOX28777
|
CN(C)C(=O)CNC(=O)Cc1ccccc1
| 0
|
TOX28776
|
CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1
| 0
|
TOX28775
|
CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1
| 0
|
TOX28774
|
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)C(=O)O[C@@H]12
| 0
|
TOX28773
|
N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2
| 0
|
TOX28771
|
CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21
| 0
|
TOX28770
|
CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
| 0
|
TOX28779
|
C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC
| 0
|
TOX9250
|
C=CC1CC2C=CC1C2
| 0
|
TOX6207
|
Oc1ccc(Cl)c(Cl)c1Cl
| 0
|
TOX6204
|
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl
| 0
|
TOX6205
|
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1
| 0
|
TOX6208
|
Oc1cc(Cl)cc(Cl)c1Cl
| 0
|
TOX6209
|
Oc1c(Cl)ccc(Cl)c1Cl
| 0
|
TOX5012
|
C=C(Cl)CCl
| 0
|
TOX5010
|
OC(CCl)CCl
| 0
|
TOX5017
|
CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1
| 0
|
TOX2049
|
Cc1cc(C)c(O)c(C)c1
| 0
|
TOX5018
|
C1CCC(NC2CCCCC2)CC1
| 0
|
TOX24508
|
Cl[Ba]Cl
| 0
|
TOX25107
|
O=C(O)CP(=O)(O)O
| 0
|
TOX25109
|
CNCCC=C1c2ccccc2CCc2ccccc21
| 0
|
TOX25108
|
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
| 0
|
TOX79
|
O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]
| 0
|
TOX74
|
NCC1(CC(=O)O)CCCCC1
| 0
|
TOX76
|
Nc1nc[nH]n1
| 0
|
TOX12474
|
CC1CCCCC1NC(=O)Nc1ccccc1
| 0
|
TOX12470
|
CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.