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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 ⌀
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	0	0	0	0	0	0	null	0	0	0	0	0
OCCO	0	0	0	0	0	0	0	0	0	0	0	0
CCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(CCl)c1ccccc1	0	0	0	0	0	0	0	0	0	null	0	0
CCN(N=O)C(N)=O	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)C1OC1(C)c1ccccc1	0	0	0	null	0	0	0	null	0	0	0	0
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0	0	0	0	0	0	0	0	0	0	0	0
O=S1(=O)OCCO1	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1	0	0	1	1	null	null	0	0	0	0	0	0
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	0	0	0	0	0	0	null	1	0	0	1	0
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC	1	0	0	0	0	0	0	0	0	1	null	0
CC1OC1C1CCC2(C)OC2C1	0	0	0	0	0	0	0	0	0	0	0	0
COS(C)(=O)=O	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	0	null	1	null	1	0	null	1	0	0	1	null
CN(N=O)C(=N)N[N+](=O)[O-]	0	0	null	null	0	0	null	0	0	0	0	1
NCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccc(O)cc1	0	1	0	0	0	0	0	0	0	0	1	0
CN(C)c1ccc(C=O)cc1	0	0	0	0	1	0	0	1	0	0	null	0
CCN(CC)CCO	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cccc([N+](=O)[O-])c1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(N(C)C)cc1	0	0	1	null	1	0	0	0	0	0	0	0
O=[N+]([O-])[O-].[NH4+]	0	0	0	0	0	0	0	0	0	0	0	0
CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1	0	0	0	null	0	0	null	null	0	null	null	0
c1ccsc1	null	null	0	null	null	0	0	0	0	0	0	0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	1	1	0	0	1	1	0	1	1	0	0	0
Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1	0	0	null	0	0	0	0	0	0	0	0	0
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C	0	0	0	0	0	0	0	1	0	0	null	0
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1	0	0	null	0	0	0	0	null	0	null	0	0
CC(C)[C@H]1CC[C@@H](C)CC1=O	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)CS	0	0	0	0	0	0	0	0	0	0	0	0
COC1CCC=CO1	0	0	0	0	0	null	0	0	0	0	0	null
CC(CO)(CO)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
OCCOCCOCCOCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
COC(=O)c1cccnc1	0	0	0	0	0	0	0	0	0	0	0	0
CC1=C2N=C(C=C3N=C(C(C)=C4N([Co+]C[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H](n5cnc6cc(C)c(C)cc65)[C@@H]4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O	0	0	0	0	0	0	null	null	null	null	0	0
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O	0	null	null	null	null	0	1	null	null	null	1	1
CNCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	0	0	0	0	0	0	0	null	0	0	null	0
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)CC(=O)OCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(O)Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCC(=O)OC/C=C/c1ccccc1	0	0	0	0	1	0	0	1	0	0	0	0
NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21	0	0	null	0	null	0	0	null	0	0	null	0
CCCC(=O)OCCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(C=Cc1ccccc1)OCCc1ccccc1	0	0	0	null	1	0	0	0	1	0	null	0
COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1	0	0	null	null	null	0	null	null	0	0	0	0
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2	0	0	0	null	0	0	0	0	0	0	null	0
CC(C)C(=O)OCC=Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC1CCC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
NCCS	0	0	0	0	0	0	0	0	0	0	0	0
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O	0	0	0	0	0	0	0	0	0	0	0	0
N[C@@H]1CONC1=O	0	0	0	null	0	0	0	0	0	0	0	0
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	0	0	0	0	0	0	0	0	0	0	null	0
O=C(OC1CN2CCC1CC2)c1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
Cc1ccc2c(c1)C1CN(C)CCC1N2	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	0	null	0	0	0	0	null	null	0	0	0	0
O=C1CCCCC1CN1CCCCC1	0	0	0	0	0	0	0	null	0	null	0	0
CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1	0	0	0	0	null	0	0	0	0	0	0	0
Nc1ccc([As](=O)([O-])O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCc1ccc(O)cc1	0	0	0	null	1	0	0	0	0	null	1	0
O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	0	0	0	0	0	0	0	0	0	0	0	0
Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1	0	0	null	1	0	0	null	0	0	0	null	0
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cccc([N+](=O)[O-])c1C(=O)O	null	0	0	0	0	0	0	0	0	0	0	0
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I	0	0	0	0	1	0	0	0	0	0	0	0
Cc1ccc(N)cc1[N+](=O)[O-]	0	0	null	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	0	0	0	0	0
Cc1c(C(=O)O)cccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	1	0	0
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1	0	0	0	0	0	0	0	0	0	0	0	0
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1	1	0	0	0	1	0	0	null	0	null	0	0
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21	0	0	0	0	0	0	0	0	0	0	0	0
NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl	0	0	0	0	0	0	0	1	0	0	null	0
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2	0	0	0	0	0	0	0	null	0	null	0	0
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-]	0	0	0	0	0	0	0	null	0	null	0	0
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O	0	0	0	0	0	0	null	0	0	0	0	0
CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	0	0	0	0	0	0	0	null	0	null	null	0
S=C(NC1CCCCC1)NC1CCCCC1	0	0	0	null	null	0	0	null	0	1	1	0
CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]	0	0	0	null	null	0	0	null	0	0	0	0
CCCCCCCCCCCCN1CCCC1=O	0	0	1	null	null	null	null	null	0	null	null	null
CCCCCCCCN(C)CCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CNC(=O)C(c1ccccc1)c1ccccc1	0	0	null	0	0	0	0	0	0	0	0	0
CCOC(=O)N1CCC(=O)CC1	null	null	null	null	null	null	null	0	null	0	null	null
CC(Oc1cccc(Cl)c1)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
O=Cc1ccc(F)c(Br)c1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)c1cccc(/C=C2/C[C@H]3[C@H](C[C@@H](O)[C@@H]3/C=C/[C@@H](O)C3CCCCC3)O2)c1	0	null	0	0	0	0	1	null	0	null	null	0
O=C(O)c1ccccc1S	0	0	0	0	0	0	0	null	0	0	0	0
C=COCCOCCOC=C	0	0	0	0	0	0	0	0	0	0	0	0
CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
OCC(O)COc1ccc(Cl)cc1	0	0	0	0	0	0	0	null	0	null	0	0
CN(C)CCCNCCC#N	0	0	0	0	0	0	0	0	0	0	0	0
O=P(O)(O)Oc1ccccc1	0	0	0	0	0	0	0	null	0	0	0	0
CN(C1CCCCC1)S(=O)(=O)c1ccccc1N	0	0	0	0	null	null	0	0	0	0	null	0
C=CC(=O)OCCOCCOCC	0	0	0	0	0	0	0	1	0	null	0	0
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	0	0	0	null	null	0	null	1	0	0	null	1
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1	0	null	0	null	null	null	null	1	null	1	1	1
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N	0	0	0	null	0	0	0	null	0	0	1	0
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	0	0	0	0	0	0	0	0	0	0	1	0

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