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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 ⌀
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1	0	0	0	0	1	0	0	0	0	0	0	0
CCCCCC[N+](=O)[O-]	null	null	0	0	null	0	0	0	0	0	0	0
O=[N+]([O-])CCO	0	0	0	0	0	0	0	null	0	0	0	0
CN(CCCl)CCCl	0	0	null	null	null	0	null	1	1	0	null	1
C=C(Cl)Cl	0	0	0	0	0	0	0	0	0	0	0	0
N=C(N)S(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)c1nc(Cl)ccc1Cl	0	0	1	0	0	0	0	0	0	0	0	0
Cc1ccc(N)nc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C	0	0	0	null	0	0	0	0	0	0	0	0
C=COC(C)=O	0	0	0	0	0	0	0	0	0	0	null	0
C=Cc1cccc(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
C=CC1CC=CCC1	0	0	0	0	0	0	0	0	0	0	null	0
COP(=O)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl	0	0	0	0	0	0	0	0	0	0	1	0
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1	0	0	1	null	0	0	0	0	0	0	0	0
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	0	0	0	null	null	0	null	null	0	0	null	0
CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	0	0	0	null	null	0	null	null	0	1	null	null
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314	0	0	0	0	0	0	0	null	0	null	0	0
Cc1ccc(C)c(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCC(C)(O)CCC=C(C)C	0	0	0	0	null	0	0	0	0	0	0	0
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	0	0	0	0	0	0	0	null	0	null	0	0
C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C	0	0	null	0	0	0	0	0	0	0	0	0
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C	0	0	0	0	null	0	null	null	0	null	0	0
CC(=O)OC(C)(C)Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)NCCO	0	0	0	0	1	0	0	0	0	0	0	0
CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	1	1	0	null	null	0	0	0	0	0	0	0
CCNc1nc(NC(C)C(C)C)nc(SC)n1	0	0	null	0	0	0	0	0	0	0	1	0
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1	0	0	1	null	0	0	0	null	0	0	1	0
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC	0	0	0	0	0	0	0	0	0	null	null	0
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	0	null	null	null	0	null	0	null	1	null	0	1
COc1nc(C)nc(Cl)c1NC1=NCCN1	0	0	1	null	0	0	0	0	0	0	0	0
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1	0	0	1	0	0	0	null	null	0	0	null	0
CC12CC3CC(C)(C1)CC(N)(C3)C2	0	0	0	0	0	0	0	0	0	0	0	0
CNCCC(Oc1ccccc1OC)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1	0	0	0	null	0	0	null	null	0	null	1	0
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1c(N)c(=O)n(-c2ccccc2)n1C	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	null	null	null	null	null	null	null	0	null	0	null	null
CN1CCCN=C1/C=C/c1cccs1	null	null	null	null	null	null	null	1	null	0	null	null
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1	0	0	0	null	0	0	0	1	0	0	0	0
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1CC[C@H](C(=O)N2CCCCC2)N1	0	0	0	0	0	0	0	0	0	0	0	0
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C	1	1	null	0	1	1	0	null	0	0	0	0
C=CCc1ccccc1O	0	0	0	0	0	0	0	0	0	0	null	0
N#Cc1cc(Br)c(O)c(Br)c1	1	null	1	0	null	0	null	null	null	0	null	1
N#Cc1cc(I)c(O)c(I)c1	0	null	0	1	null	null	null	null	null	0	null	1
Oc1ccc(/N=N/c2ccccc2)cc1	0	0	1	null	1	1	null	1	1	0	1	null
C=C(C)C(=O)OCCCCCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCC(=O)OC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
NCCCCCCNCCCCCCN	0	0	0	0	0	0	0	0	0	0	0	0
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2	0	null	null	null	1	null	null	1	0	0	0	1
CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314	null	0	0	null	0	0	0	null	0	null	0	0
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	0	0	0	0	1	0	0	0	0	0	0	0
C=C(C)C(=O)OCCOc1ccccc1	0	0	0	null	1	0	0	0	0	1	0	0
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	0	0	0	0	0	0	0	0	0	0	0	0
CC(CC(C)C)=NO	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(COC(C)=O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(O)C(=O)c1ccc(OCCO)cc1	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=O)OCCC#N	0	0	0	null	0	0	1	1	0	null	0	0
O=C1CCCCCCCCCCCC(=O)OCCO1	0	null	0	null	0	0	0	0	0	0	0	0
OCCN1CCNCC1	0	0	0	0	0	0	0	0	0	null	0	0
CC(C)(O)CCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCc1ccc(N)cc1	0	0	0	null	null	0	0	0	0	0	0	0
CCCCCCCCCc1ccc(O)cc1	0	0	0	null	1	0	0	null	0	0	null	0
CN(C)Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C	0	null	1	1	1	0	0	1	0	null	null	0
c1coc(CNc2[nH]cnc3ncnc2-3)c1	0	0	0	0	null	0	0	0	0	0	null	0
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2	0	0	0	0	0	0	0	null	0	null	null	0
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1	0	null	1	null	1	0	0	0	null	0	0	0
Cc1c(N=C=O)cccc1N=C=O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21	0	0	1	null	0	0	0	1	0	0	1	0
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	0	0	0	0	0	0	0	null	0	0	0	0
C=C(C)C1CCC(C)(O)CC1	0	0	0	0	0	0	0	0	0	0	0	0
C=C[Si](OCC)(OCC)OCC	0	0	0	0	0	0	0	0	0	0	null	0
c1csc(-c2ccc(-c3cccs3)s2)c1	1	1	1	null	1	null	1	1	1	1	null	1
O=NN([O-])c1ccccc1	0	0	1	null	1	0	0	null	0	0	0	0
O=S(=O)([O-])NC1CCCCC1	0	0	0	0	0	0	0	0	0	0	null	0
N#CNC(=N)N	0	0	0	0	0	0	0	0	0	0	0	0
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	0	0	0	0	0	0	0	0	0	0	0	1
CC(CO)c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
Nc1ccc2c(c1)Cc1ccccc1-2	1	null	1	null	1	null	0	null	1	0	null	0
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
OCc1c2ccccc2cc2ccccc12	0	0	null	null	1	0	null	null	0	0	1	0
S=c1nccc[nH]1	0	0	0	0	1	null	0	null	0	0	0	0
CCn1cc[n+](C)c1.F[B-](F)(F)F	0	0	0	0	null	0	0	0	0	0	0	0
CC(=O)C(=O)CC(C)C	0	0	0	0	1	0	0	0	0	0	0	0
CCCC[n+]1ccccc1C	0	0	0	0	0	0	0	1	0	0	0	0
CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1	null	null	null	null	null	null	null	0	null	0	null	null
CCCCN(CC)C(=O)SCCC	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)NCC(O)COc1cccc2ccccc12	0	0	0	0	1	0	0	0	0	0	null	0
CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	null	0	0	0	0	0	0	0	0	0	0	1
Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1	0	null	0	0	0	0	0	null	0	0	0	0

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