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tox21

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train · 7.83k rows

smiles stringlengths 2 342	NR-AR float64 0 1 ⌀	NR-AR-LBD float64 0 1 ⌀	NR-AhR float64 0 1 ⌀	NR-Aromatase float64 0 1 ⌀	NR-ER float64 0 1 ⌀	NR-ER-LBD float64 0 1 ⌀	NR-PPAR-gamma float64 0 1 ⌀	SR-ARE float64 0 1 ⌀	SR-ATAD5 float64 0 1 ⌀	SR-HSE float64 0 1 ⌀	SR-MMP float64 0 1 ⌀	SR-p53 float64 0 1 ⌀
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	0	0	0	0	1	0	0	0	0	0	0	0
CCOC(=O)Cc1cccc2ccccc12	0	0	0	0	0	0	0	0	0	0	null	0
BrCC1CO1	0	0	0	0	0	0	0	0	0	0	null	0
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12	0	null	0	0	0	0	null	null	0	0	null	0
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C	0	0	null	0	null	null	0	1	0	0	0	0
CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1	0	0	1	null	null	0	null	1	0	null	null	0
Cc1cc(Cl)ccc1O	0	0	0	0	0	0	0	0	0	0	1	0
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	0	null	1	null	1	1	0	1	0	0	1	1
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12	0	0	null	0	0	0	0	0	0	0	0	0
Cl[Zn]Cl	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(C(=O)NNCc2ccccc2)no1	0	0	null	null	1	0	0	null	0	null	0	0
CC(C)COC(=O)c1ccc(N)cc1	0	0	null	0	1	null	0	0	null	0	0	0
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	0	0	0	0	0	0	0	null	0	null	0	0
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1	0	0	0	null	null	0	null	null	0	0	1	1
Cc1cc(S(=O)(=O)O)c(N)cc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(N)c(S(=O)(=O)O)c1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)c1ccccc1O	0	0	0	0	0	0	0	0	0	0	1	0
Cc1ccc(C(C)(C)C)c(O)c1	0	0	0	null	0	0	0	0	0	0	1	0
Cc1cc(N)c(S(=O)(=O)O)cc1Cl	0	0	null	0	0	null	0	0	0	0	0	0
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O	1	1	0	null	1	1	0	null	0	null	null	0
Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C	0	0	0	0	0	0	0	0	0	0	0	0
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	1	1	0	null	0	0	0	0	null	0	0	0
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	0	0	1	0	0	0	0	null	0	0	0	0
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	null	0
CCCCOc1ccc(CC(=O)NO)cc1	0	0	0	0	null	0	0	0	0	0	0	0
ClC/C=C/CCl	null	null	0	null	0	0	0	1	0	0	0	0
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C	0	null	1	null	null	0	0	1	0	0	null	0
CC(Cl)Cl	0	0	0	0	null	0	0	null	0	0	0	0
Clc1ccccc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
Clc1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl	1	0	1	1	1	1	0	1	1	null	null	1
ClCCCl	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc(Cl)cc1Cl	0	0	0	0	0	0	0	0	0	0	1	0
CCCCOC(=O)CCC(=O)OCCCC	0	0	0	0	1	0	0	0	0	0	0	0
c1ccc2c(c1)oc1ccccc12	0	0	0	0	0	0	0	0	0	0	0	0
NCCN1CCNCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCC(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC)C(=O)c1cccc(C)c1	0	0	0	0	1	1	0	0	0	0	0	0
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1	0	0	null	null	1	1	0	0	1	0	null	null
COCCCN	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1	0	0	0	0	0	0	0	0	0	0	0	0
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1	0	0	0	0	null	0	0	0	0	0	0	0
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Brc1ccc(Br)c(Br)c1	0	0	0	0	0	0	0	0	0	0	null	0
CCCCN(CCCC)CCCCCCN(CCCC)CCCC	0	0	0	0	0	0	0	0	0	0	0	0
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1	0	0	0	0	1	0	0	0	0	0	0	0
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1	0	0	0	0	0	0	null	1	0	null	null	null
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C	0	0	0	0	null	0	0	0	0	0	0	0
CC(C)(C)CC(C)(C)c1ccccc1O	0	null	0	null	1	1	null	0	0	null	1	null
CCCCCCCCCCCCc1ccccc1O	0	0	0	null	1	1	1	null	null	null	1	null
CCCCCCCC[Si](OCC)(OCC)OCC	null	0	0	null	null	null	0	0	0	0	0	0
CCCCC(CC)CO[N+](=O)[O-]	0	0	null	0	0	0	0	0	0	0	0	0
NC(=S)NC(N)=S	0	0	0	0	0	0	0	0	0	1	0	0
N#C/N=C1\SCCN1Cc1ccc(Cl)nc1	0	0	0	null	0	0	0	0	0	0	0	0
CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	null	0
CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC1=CC(=O)[N-]S(=O)(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(C)OCC	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	0	0	0	1	null	0	0	null	0	0	null	0
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl	0	0	1	0	0	0	0	0	0	0	0	0
CC(Cl)(Cl)C(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(O)CCCCC	0	0	0	0	0	0	0	0	0	0	null	0
C[Sn](Cl)(Cl)Cl	0	0	0	0	0	0	0	0	0	0	0	0
C=CCS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(C)c1ccccc1O	0	0	0	null	null	0	0	0	0	0	1	0
CC(C)CCOCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	0	null	0	null	null	0	null	1	null	0	1	1
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O	0	0	0	0	0	0	0	null	0	null	0	1
C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O	1	null	null	null	1	1	null	null	0	0	1	0
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1	1	0	null	0	0	0	0	0	0	null	0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1	0	0	null	0	null	0	0	0	0	0	0
CCCCCCC1CCOC1=O	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	0	0	0	null	1	0	0	0	0	0	0	0
CCC(C)(C)C1CCC(=O)CC1	0	0	0	0	null	0	0	0	0	0	0	0
O=P([O-])(O)OP(=O)([O-])O	0	0	0	0	0	0	0	0	0	0	0	0
C=CCCCCCCCCOC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1C#N	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCCCCOC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1c(N)cccc1C(F)(F)F	null	null	null	null	null	null	null	0	null	0	null	null
O=Cc1cc2ccccc2o1	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)c1c(C)cc(C(C)(C)C)cc1C	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	null	null	null	null	null	null	null	1	null	0	null	null
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1	null	null	null	null	null	null	null	1	null	null	null	null
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	null	null	null	null	null	null	null	0	null	0	null	null
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	null	null	null	null	null	null	null	0	null	0	null	null
ClCCCN1CCN(c2cccc(Cl)c2)CC1	null	null	null	null	null	null	null	1	null	0	null	null
COC(=O)C=C(C)CCC=C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)OCC=C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC#N)c1cccc(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
Oc1cccc2cccnc12.Oc1cccc2cccnc12	0	0	null	null	0	1	null	1	0	1	null	1
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	0	0	1	0	0	0	0	0	0	0	null	0
CC(=O)OC(C)(C)C	0	0	0	0	0	0	0	0	0	0	0	0
NC(=O)NO	0	0	0	0	0	0	0	0	0	0	0	0
COC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC1CCCNC1	0	0	0	0	0	0	0	0	0	null	0	0
CCc1ccc(C)cc1	0	0	0	0	0	0	0	0	0	0	null	0

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