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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 ⌀
NCCCNCCSP(=O)(O)O	null	null	null	null	null	null	null	0	null	0	null	null
CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O	1	0	0	null	0	0	0	0	0	0	0	0
Cc1ccc([N+](=O)[O-])cc1N	0	0	1	0	0	0	0	0	0	0	0	0
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	0	0	0	0	1	0	0	0	0	0	0	0
O=P(O)(O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1	0	0	null	0	0	0	0	null	0	0	0	0
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1	1	1	0	null	1	1	0	null	0	null	null	0
CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1	0	0	null	null	0	0	0	0	0	0	0
CC(C)c1ccccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CNC(=S)NN	0	0	null	null	null	0	0	0	0	1	0	0
CC(=N\O)/C(C)=N/O	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc2ccccc2c1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCBr	0	0	0	null	0	0	0	null	0	0	null	0
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	0	0	0	0	0	0	0	null	0	null	0	0
O=S(=O)(O)C(F)(F)F	0	0	0	0	null	0	0	0	0	0	0	0
COCCOCCOCCOCCOC	0	0	null	0	0	0	0	0	0	0	0	0
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc([Bi](c2ccccc2)c2ccccc2)cc1	0	0	0	0	1	0	0	null	0	null	null	0
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1	1	1	null	0	0	0	0	null	0	null	0	0
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	0	0	null	0	0	0	0	null	0	null	0	0
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CN1CCOC(c2ccccc2)c2ccccc2C1	0	0	0	0	1	0	0	0	0	0	0	0
CCO[Si](C)(OCC)OCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC[Si](OCC)(OCC)OCC	0	0	0	0	0	0	0	0	0	0	null	0
CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)OC1CC(C)OC(C)O1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(N)c(OC)c1	0	0	0	0	0	0	0	0	0	0	null	0
COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O	0	0	1	0	0	0	0	0	0	0	0	0
O=C(O)CCCCCCCCCCC(=O)O	0	0	0	0	1	0	0	0	0	0	0	0
CCC(C)NC(N)=O	0	0	0	0	0	0	0	0	0	0	0	0
CCSCCCl	0	0	0	0	0	0	0	null	0	0	0	0
CCCC[Sn](Cl)(Cl)CCCC	0	null	null	1	null	1	null	1	null	1	1	null
C=C(C)C(=O)OCC(CC)CCCC	0	0	0	0	0	0	0	0	0	0	null	0
CO[Si](OC)(OC)OC	0	0	0	0	0	0	0	null	0	0	0	0
CC(COc1ccccc1)N(CCCl)Cc1ccccc1	0	0	0	0	1	1	0	1	0	1	1	null
[C-]#N.[Cu+]	0	0	0	0	1	0	0	0	0	0	0	0
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	0	0	0	0	null	null	0	0	0	0	0	0
O=C1c2ccccc2C(=O)C1c1ccccc1	0	0	null	0	0	0	0	0	0	0	0	0
Clc1ccc(Cl)c(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
OCCN(CCO)c1ccccc1	0	0	0	0	null	0	0	0	0	0	null	0
O=C(c1ccccc1)c1ccccc1	1	0	0	0	1	0	0	0	0	0	0	0
CCOc1cc(C=O)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc(C=O)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)C(=O)CCl	0	0	0	0	0	0	0	0	0	0	0	0
COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O	0	0	0	0	0	0	0	null	0	null	0	0
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	0	0	null	0	null	0	0	1	0	0	0	0
CC[C@H](C)[C@H]1O[C@]2(CC[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	null	0	0	null	null	null	null	null	null	null	null
CCCCC(CC)COP(=O)(O)O	0	0	0	0	0	0	null	null	0	0	null	null
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	0	0	0	0	0	0	0	0	0	0	0	0
CCC(C)(C#N)/N=N/C(C)(C#N)CC	0	0	0	0	0	0	0	0	0	0	0	0
CC(S)C(=O)NCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
Clc1ccc2nsnc2c1NC1=NCCN1	1	0	0	0	0	0	0	0	0	0	0	0
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl	0	0	0	0	0	0	0	null	0	null	0	0
COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1	0	0	0	0	null	0	0	0	0	0	0	0
O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1	0	0	1	1	null	0	null	null	null	null	0	0
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	0	0	0	0	1	1	0	0	0	0	0	0
CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2	null	null	null	null	null	null	null	null	null	0	null	null
C=CCCCCCCCCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1CCCO1	0	0	0	0	0	0	0	0	0	0	0	0
[Cd+2]	0	null	1	null	0	null	null	null	1	1	0	null
CC(C)(C)c1ccc(O)cc1	0	0	0	0	0	0	0	0	0	0	1	0
CC(C)(C)c1cc(O)ccc1O	0	0	1	1	0	0	0	1	0	0	1	0
CC1CC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCNC(N)=O	0	0	0	0	0	0	0	0	0	1	0	0
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1	0	0	null	null	1	0	1	0	0	0	0	0
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12	0	0	0	0	0	0	0	0	0	0	0	0
N#CCN(CC#N)CCN(CC#N)CC#N	0	0	0	0	0	0	0	0	0	0	null	0
CC(O)C(CO)C(C)O	0	0	0	0	0	0	0	0	0	0	0	0
COCCOCCOCCOCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl	0	0	0	0	0	0	0	1	0	0	0	0
CCCCCC=CCC1CC(=O)OC1=O	0	0	0	0	0	0	0	null	0	0	null	0
CCCCCCCCCCCCCN1CC(C)OC(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	0	0	0	null	0	0	0	0	0	0	1	0
Clc1cc(Cl)nc(Cl)n1	0	0	0	0	0	0	null	1	null	0	0	0
C[n+]1ccn(CCO)c1.F[B-](F)(F)F	0	0	0	0	0	0	0	0	0	0	0	0
CC(CC(=O)Cl)CC(C)(C)C	0	0	0	null	0	0	0	0	0	0	0	0
CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F	0	null	0	null	null	0	null	1	0	0	null	0
CCCC[N+]1(C)CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
CC[C@H](N)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
Clc1ccnc(Cl)n1	0	0	0	0	0	0	0	0	0	0	null	0
CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F	0	0	0	0	0	0	0	0	0	0	0	0
CC/C=C\CCCCCCCCCCOC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1	0	0	0	0	0	0	0	0	0	0	0	0
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC	0	0	0	null	0	0	null	null	0	null	1	0
CC(=O)c1ccc2c(c1)Cc1ccccc1-2	0	0	1	null	1	null	0	1	0	0	null	0
NC(=O)c1cnccn1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC(CC)COCC1CO1	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O	0	null	0	0	0	0	0	1	0	0	1	0
CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O	0	0	1	0	null	0	null	null	null	0	1	0
C=C(C)C(=O)OCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	0	0	null	0	0	0	0	null	0	0	0	0
CCCCCCCCBr	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCO	0	0	0	0	0	0	0	0	0	0	0	0
C=CCCCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCO	0	0	0	0	0	0	0	0	0	0	0	0
COCCOCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCC	0	0	0	0	0	0	0	0	0	null	0	0
COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12	0	0	0	null	null	0	0	0	0	0	null	0

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