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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 ⌀
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C	0	0	1	0	null	0	0	0	0	0	0	0
CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO	0	0	0	0	null	0	0	0	0	0	0	0
CC(C)CC(C)(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCSC(=O)N(CCC)CCC	0	0	0	0	0	0	0	0	0	0	0	0
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr	0	0	0	null	0	0	null	null	0	0	1	null
COc1c(Cl)ccc(Cl)c1C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
Brc1ccc(Oc2ccc(Br)cc2)cc1	0	0	0	0	0	0	0	0	0	0	1	0
ClC(Cl)(Br)Br	0	0	0	0	0	0	0	0	0	0	0	0
Brc1ccc(Br)cc1	0	0	0	0	0	0	0	0	0	0	0	0
OC1CCCCC1c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=S(=O)([O-])c1ccc2ccccc2c1	0	0	1	0	0	0	0	0	0	0	0	0
CCC(C)COC(=O)CC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1OCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC=CC(=O)CCCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
Fc1c(F)c(F)c(Br)c(F)c1F	0	0	0	0	0	0	0	null	0	0	0	0
CCCCc1ccc(O)cc1	0	0	0	null	0	0	0	null	0	null	1	0
C/C=C(\C)C(=O)OCc1ccccc1	0	0	0	0	0	0	0	0	0	null	0	0
CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl	0	0	null	0	0	0	0	0	0	0	1	null
CSCCCN=C=S	0	0	0	0	0	null	null	1	null	null	1	1
CC1=NC(C)OC1C	0	0	0	null	null	0	null	1	0	0	0	0
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O	null	null	null	null	null	null	null	null	null	1	null	null
O=C(O)c1ccc(O)nc1	null	null	null	null	null	null	null	0	null	0	null	null
CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1	null	null	null	null	null	null	null	0	null	0	null	null
Cc1ccc2ccc(Cl)cc2n1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)(C)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C1CCCC=CCCCCCCCCCC1	0	0	0	null	0	0	1	0	0	null	1	0
CCOC(=O)COc1ccc(C)cc1	0	0	0	0	0	0	0	0	0	1	0	0
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]	1	1	0	null	1	0	0	0	0	0	0	0
CC(C)(O)C#N	0	0	0	0	0	0	0	0	0	0	0	0
NO	0	0	0	0	0	0	0	0	0	0	null	0
[NH3+]O.[NH3+]O	0	0	0	0	0	0	0	0	0	0	0	null
NCCNCCO	0	0	0	0	0	0	0	0	0	0	0	0
N#CC(O)c1ccccc1	0	0	0	0	0	0	0	null	0	0	0	0
O=C(NO)c1ccccc1	0	0	0	null	0	0	0	null	0	0	0	null
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1	0	0	null	null	1	1	0	1	0	1	1	0
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@@H](C(=O)O)C(C)C	0	0	0	0	0	0	0	null	0	null	0	0
CCCC(CCC)C(N)=O	0	0	0	0	0	0	0	null	0	null	0	0
Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1	0	null	0	null	0	null	null	1	0	null	0	null
COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1	null	null	null	null	null	null	null	0	null	0	null	null
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC	null	null	null	null	null	null	null	null	null	0	null	null
C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1	null	null	null	null	null	null	null	null	null	1	null	null
NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl	null	null	null	null	null	null	null	0	null	0	null	null
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	null	null	null	null	null	null	null	null	null	1	null	null
Nc1ccccc1C(=O)OCC(O)CO	null	null	null	null	null	null	null	null	null	0	null	null
CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC	null	null	null	null	null	null	null	null	null	0	null	null
CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O	null	null	null	null	null	null	null	0	null	0	null	null
CCCCCCCCCOCC1CO1	null	0	0	1	null	0	0	0	0	0	0	0
CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC	null	null	null	null	null	null	null	null	null	0	null	null
CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21	null	null	null	null	null	null	null	0	null	0	null	null
N#CCc1ccccc1[N+](=O)[O-]	0	0	1	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccc(CCO)cc1	0	0	0	null	0	0	0	0	0	0	null	0
O=[N+]([O-])c1cccc(O)c1	0	0	0	0	1	0	0	1	0	0	1	0
Cc1ccc2ccccc2c1[N+](=O)[O-]	0	0	0	null	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccccc1CCO	0	0	null	0	0	0	0	0	0	0	0	0
O=C1CCCC(=O)C1	0	0	0	0	null	0	0	0	0	0	0	0
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	0	0	null	null	1	0	1	1	0	1	1	1
CCOC(N)=O	0	0	0	0	0	0	0	0	0	0	0	0
NC(N)=O	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	0	0	0	0	0	0	0	0	0	0	0	0
O=c1cc[nH]c(=O)[nH]1	0	0	0	0	0	0	0	0	0	0	0	0
CCc1ccc(Br)cc1	0	0	null	0	null	0	0	0	0	0	0	0
CCCC[Sn](Cl)(Cl)Cl	0	0	0	null	0	0	0	1	0	0	0	0
O=C(O)c1ccc2cc(C(=O)O)ccc2c1	0	0	0	0	0	0	0	0	0	0	0	0
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1	0	0	0	null	null	0	null	1	0	0	null	null
CCCOCC(C)O	1	0	0	0	0	0	0	0	0	0	0	0
C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl	0	0	null	0	0	0	0	null	0	0	0	0
CCCCCCC(CO)CCCC	0	0	0	0	0	0	0	0	0	0	0	0
O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1	0	0	0	0	0	0	0	0	0	0	null	0
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1	0	0	0	0	0	0	0	0	0	0	0	0
COC(C)CCO	0	0	0	0	0	0	0	0	0	0	null	0
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1	0	0	0	0	0	0	0	0	0	0	0	0
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1	0	0	null	0	null	0	0	null	0	null	null	0
CC(C)(S)C(=O)N[C@@H](CS)C(=O)O	0	0	0	0	0	0	0	null	0	null	0	0
C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	0	0	0	0	null	0	0	null	0	null	0	0
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O	0	0	0	0	1	null	0	null	0	null	null	0
CCCCOC(=O)CCCCCCCC(=O)OCCCC	0	0	0	0	0	0	0	0	0	0	0	0
C=CCBr	0	0	0	null	0	0	0	0	0	0	0	0
CCC1(C2=NCCN2)Cc2ccccc2O1	0	null	0	0	0	0	0	0	0	0	0	1
Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1	0	0	1	0	0	0	0	null	0	0	1	0
CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1	0	0	0	0	null	0	0	0	0	0	0	0
CN(C)CC/C=C1\c2ccccc2COc2ccccc21	0	0	0	0	0	0	0	0	0	0	null	0
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21	0	0	0	1	null	0	0	null	0	null	0	null
CN(C)CCOC(=O)COc1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1	0	0	0	0	null	0	0	0	1	0	0	0
N=C(N)NC(=N)NCCc1ccccc1	0	0	0	0	null	0	0	1	0	0	0	0
C=CCOC(=O)CCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc([N+](=O)[O-])ccc1N	0	0	0	null	0	0	0	0	0	0	0	0
C=CCSSCCC	0	0	0	0	0	0	0	null	0	0	0	0
C=CCNC(N)=S	0	0	0	0	0	0	0	0	0	0	0	0
C[Si](Cl)(c1ccccc1)c1ccccc1	0	0	0	null	0	0	0	null	0	0	1	0
CC(C)C(O)C(C)(C)CO	0	0	0	0	0	0	0	0	0	0	0	0
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1	1	1	0	null	1	1	0	null	0	0	0	0
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	1	1	0	null	1	1	0	0	0	0	0	0
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	1	1	0	0	1	1	0	1	0	0	0	0
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12	0	0	0	0	0	0	0	0	0	0	0	0
Cl[Nd](Cl)Cl	0	0	0	null	0	0	0	null	0	0	0	0

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