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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 ⌀
CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1	0	0	0	0	null	0	0	0	0	0	1	0
CC(O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1	0	0	0	0	0	null	0	0	0	0	null	0
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1	0	0	1	null	1	0	0	0	1	0	0	0
CCOc1ccc(NC(N)=O)cc1	0	0	0	0	null	0	0	0	0	0	0	0
CCOc1ccccc1C(N)=O	0	0	null	0	0	0	0	0	0	1	0	0
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2	0	0	1	0	0	0	1	null	0	null	0	0
C=CC(=O)OCC	0	0	0	0	0	0	0	0	0	0	0	0
CN1CCCC1=O	0	0	0	0	0	0	0	0	0	0	0	0
CNc1ncnc2[nH]cnc12	0	0	null	null	0	0	0	1	1	0	1	0
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1	0	0	1	null	0	0	0	0	0	0	1	0
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1	0	0	1	0	1	0	0	0	0	0	0	0
COc1cc(N)ccc1C	0	0	1	0	0	0	null	null	0	0	0	0
CC(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	0	0	0	null	null	0	0	null	0	1	1	1
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	0	0	null	null	0	0	0	null	0	0	1	0
CC(C)N(CCO)C(C)C	0	0	0	0	0	0	0	0	0	0	null	0
CCC(C)=NO	0	0	0	0	0	0	0	0	0	0	0	0
CCC(=O)CC	0	0	0	0	0	0	0	0	0	0	0	0
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC	0	0	0	0	0	0	0	0	0	0	0	0
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O	0	0	0	0	0	0	0	null	0	null	null	0
CCCCc1ccc(C(=O)O)nc1	0	0	0	0	null	0	0	null	0	null	0	0
C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N	0	0	0	0	0	0	0	null	0	null	0	0
CCCC(C)CC	0	0	0	0	0	0	0	0	0	0	0	0
CCOP(=O)([O-])C(N)=O	0	0	0	0	0	0	0	null	0	0	null	0
O=C(Cl)c1cc(Cl)cc(Cl)c1	0	0	0	0	0	0	0	0	0	0	null	0
COC(=O)c1cccc(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCN(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(=O)nc(C(C)C)[nH]1	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)CC(N)CC(C)(CN)C1	0	0	0	0	0	0	0	0	0	0	0	0
CCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
COC(=O)CCS	0	0	0	0	0	0	0	0	0	0	0	0
CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	0	0	0	1	1	0	0	null	0	0	0	0
CC(C)NCC(O)COc1ccccc1-n1cccc1	0	0	0	0	0	0	0	null	0	null	null	null
OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O	0	0	1	null	0	0	null	1	0	0	null	1
CC1(C)CO[C@@H](CC(=O)O)CN1	null	null	null	null	null	null	null	0	null	0	null	null
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	0	0	0	null	0	0	0	0	0	0	0	0
N=C(N)NN.N=C(N)NN	0	0	null	0	0	0	0	0	0	0	0	0
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C	0	0	0	0	null	0	0	1	0	0	null	0
CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCC1(C)CCC(=O)O1	0	0	0	0	0	0	0	0	0	0	null	0
OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O	0	0	0	0	0	0	null	null	0	null	0	null
CCCCCCC#CC(=O)OC	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCC/C=C/C(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCC(=O)OCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCC/C=C\CCCCCCCC(=O)OCC	0	0	0	0	0	0	0	0	0	0	0	0
C/C=C/C=C/CO	0	0	0	0	0	0	0	null	0	0	0	0
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)CCCCCCC(=O)O	0	null	0	0	0	0	0	0	0	0	0	0
CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N	0	0	0	1	null	0	0	null	0	0	null	0
CCCN1C=CN(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1	0	0	1	0	1	null	0	1	0	0	0	0
CCCCCCCCCCCCCBr	0	0	0	0	0	0	0	0	0	0	null	0
Cc1ncsc1CCCl	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1	0	0	0	1	null	0	0	null	0	null	null	null
Clc1cccc(Cl)c1N=C1NCCN1	0	0	0	0	0	0	0	0	0	0	0	0
CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	0	0	0	0	0	0	0	null	0	null	0	0
Nc1ccc2ccccc2c1S(=O)(=O)O	0	0	1	0	1	0	0	1	0	0	0	0
O=[N+]([O-])c1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCOC(O)CC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCOS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC(CC)COS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1	0	0	0	null	0	0	0	0	0	0	null	0
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O	0	null	1	null	null	0	null	null	null	null	1	1
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1	0	0	null	null	null	0	null	1	0	0	1	0
Cc1cc([N+](=O)[O-])ccc1N	0	0	null	0	null	0	0	0	0	0	0	0
Cc1c(N)cccc1[N+](=O)[O-]	0	null	null	0	null	0	0	0	0	0	0	0
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1	null	null	null	null	null	null	null	0	null	0	null	null
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1	1	null	null	0	0	0	0	0	0	1	0
CC(C)(CO)[C@@H](O)C(=O)NCCCO	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=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	0	0
C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	0	0	0	null	0	0	1	0	0	0	0	0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1	0	0	0	null	0	0	0	null	0	null	0	0
CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1	0	0	null	0	1	1	0	null	0	null	0	0
CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	0	0	0	0	0	0	0	null	0	null	0	0
COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O	0	0	0	0	0	0	null	null	null	null	0	0
O=C(C=Cc1ccccc1)OCCCc1ccccc1	0	0	0	null	1	0	0	0	0	0	0	0
CC1=C(C=O)C(C)(C)CCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCOC(=O)CCCC	0	0	0	null	0	0	0	0	0	0	0	0
CCCc1ccccc1	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)=CC(=O)O	0	0	0	0	1	0	0	0	0	0	0	0
CCCCCCCCC(=O)Cl	0	0	0	0	0	0	0	null	0	0	0	0
CN1CCCC1	0	0	0	0	0	0	0	0	0	0	0	0
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1	1	null	0	null	null	0	0	1	0	0	null	null
CC(=O)Nc1cc([As](=O)(O)O)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCC(C)N.CCCCCC(C)N	null	null	null	null	null	null	null	0	null	0	null	null
OCc1ccccc1O	0	0	null	0	0	0	0	0	0	0	0	0
CC=CC=CCOC(=O)C(C)C	0	0	0	null	0	0	0	1	0	null	0	null
C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1	0	null	1	1	null	null	null	null	null	0	1	1
Oc1c(Br)cc(Br)c2cccnc12	0	0	1	0	null	0	0	1	0	1	0	1
CNCCCN1c2ccccc2CCc2ccccc21	0	0	0	0	0	0	null	0	0	0	null	0
CCC(C)OC(=O)N1CCCCC1CCO	0	0	null	0	0	0	0	0	0	0	0	0
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	0	0	1	null	0	0	0	null	null	0	1	0
CCCCCC1CCC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
CC/C=C\CCOC(C)OCC	0	0	0	0	0	null	0	0	0	0	0	0
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N	0	0	1	0	0	0	0	0	0	0	0	0
COC(=O)C(Cl)C(=O)OC	0	0	0	0	0	0	0	1	0	0	0	0
NCCC[C@H](N)C(=O)O	0	0	0	null	0	0	0	null	0	null	0	0

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