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scikit-fingerprints
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MoleculeNet_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 ⌀
CCOc1ccc2nc(S(N)(=O)=O)sc2c1	0	0	1	null	null	0	0	1	0	0	0	0
CCN1C(=O)NC(c2ccccc2)C1=O	0	0	0	0	0	0	0	null	0	null	0	0
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	null	null	null	null	null	null	null	0	null	0	null	null
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C	0	0	0	0	0	0	0	null	0	null	0	0
CC(O)(P(=O)(O)O)P(=O)(O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	0	0	0	0	0	0	0	null	0	0	0	0
O=S(=O)(Cl)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	0	null	0	null	1	null	null	1	0	1	0	1
OC[C@H](O)[C@@H](O)[C@H](O)CO	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]	null	null	null	null	null	null	null	0	null	0	null	null
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	0	0	0	null	0	0	0	null	0	null	null	0
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	0	0	null	null	0	0	0	0	0	0	0	0
CC(C)COC(=O)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCOC(=O)C(=C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2	0	0	0	null	0	0	null	1	0	0	0	null
O=C([O-])Cc1cccc2ccccc12	0	0	0	0	0	0	1	0	0	0	0	0
CCCCCCCCCCOCC(O)CN	0	0	0	null	0	null	null	null	null	0	null	null
CCN(CC)C(=O)c1cccnc1	0	0	0	0	null	0	0	null	0	null	0	0
COc1cc(O)cc(O)c1	0	0	null	0	null	null	0	null	0	0	0	0
CCOC(=O)c1cccnc1	null	null	null	null	null	null	null	0	null	0	null	null
CCOc1ccc(S(=O)(=O)O)c2cccnc12	0	0	null	0	1	1	0	null	0	null	0	0
O=C(O)[C@H](O)c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
Nc1ccc(/N=N/c2ccccc2)cc1	0	0	1	null	1	0	null	1	1	0	null	0
CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	0	0	1	null	0	0	0	null	0	null	null	null
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2	0	0	0	0	0	0	0	0	0	0	null	0
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	0	0	0	null	0	0	null	0	0	0	null	0
C#CCO	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1S(=O)(=O)O	0	0	0	0	0	0	0	0	0	0	null	0
CC(O)CC(C)(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)CC(C)(C)N	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)CC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
Nc1nc2ccccc2[nH]1	0	0	1	0	0	0	0	0	0	0	0	0
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	0	null	1	null	null	0	null	1	0	0	1	1
c1ccc(-c2ccccc2)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CNC(=O)Nc1ccc(Cl)c(Cl)c1	0	0	1	0	0	null	0	0	0	0	null	0
CC(=O)Nc1ccc(C)c(Cl)c1	0	0	0	0	null	0	0	0	0	0	null	0
CCCCNC(=S)NCCCC	0	0	0	0	0	0	0	0	0	1	0	0
CCCCNC(=O)NCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)N(c1ccccc1)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCc1cccc(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO	0	0	0	null	0	0	0	0	0	1	0	0
CCCCCCCCCCC=CC1CC(=O)OC1=O	0	0	0	0	0	0	0	1	0	0	0	0
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	0	0	null	0	0	null	null	0	0	null	1	null
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCOP(=S)(CC)Sc1ccccc1	0	0	0	1	null	0	0	0	0	0	0	0
CC/C=C\CCCCO	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1	null	0	1	null	1	0	0	1	1	0	1	0
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	0	0	1	0	0	0	0	null	0	0	0	0
CC(=O)CCC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
N#CCCNCCC#N	0	0	0	0	0	0	0	0	0	0	0	0
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1	0	0	0	0	0	0	0	null	0	0	null	0
O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1	0	0	null	0	0	0	0	1	0	0	null	0
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1	0	0	0	null	null	0	0	1	0	0	null	0
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2	0	0	0	null	0	0	null	0	0	0	null	0
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	0	0	0	null	0	0	null	null	0	0	null	0
Cc1ccccc1CCO	0	0	0	0	0	0	0	0	0	0	0	0
Cc1nc(C)c(C)nc1C	0	0	0	0	0	0	0	0	0	0	0	0
CC1=CC(O)CC(C)(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cnc(C)c(C)n1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)COC(=O)c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
C=C(C)[C@@H]1CC=C(C)CC1	0	0	0	0	null	0	0	0	0	0	0	0
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc(N)c([N+](=O)[O-])c1	0	0	1	0	null	0	0	1	0	0	1	null
CC1COc2ccccc2N1	0	0	1	null	0	0	0	0	0	0	null	0
O=C(O)c1cc(Cl)cc(Cl)c1O	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCCCCCCC(=O)NCCCN(C)C	0	null	0	null	null	null	null	null	0	null	null	null
CC(C)CCCCCOC(=O)CCS	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	0	0	0	0	0	0	0	0	0	0	0	1
C=CCOc1c(Br)cc(Br)cc1Br	0	0	1	0	0	0	0	0	0	0	null	0
F[B-](F)(F)F.[H+]	0	0	0	0	0	0	0	null	0	0	0	0
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
C(=C/c1ccccc1)\c1ccccc1	0	0	1	null	1	0	0	1	0	0	null	0
Cc1ccc2c(ccc3ccccc32)c1	0	0	null	null	null	0	0	0	0	0	null	0
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	0	0	0	0	1	1	0	null	0	0	0	1
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	0	0	1	null	null	0	0	1	0	null	null	0
COC(=O)C1=CCCN(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	null	null	null	null	null	null	null	0	null	0	null	null
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C	0	0	0	0	0	0	0	null	0	null	0	0
CCCCCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
O=C([O-])c1ccccc1O	0	0	0	0	0	0	0	0	0	0	null	0
NC(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCN1CCc2nc(N)oc2CC1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	0	0	0	null	null	0	0	null	0	null	null	0
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO	0	0	0	0	0	0	0	0	0	0	0	0
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	null	0	0	0	0	0	0	null	0	null	0	0
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1	0	0	0	0	0	0	null	0	0	0	null	0
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	0	null	0	null	null	0	null	1	0	0	0	0
Nc1ccc([N+](=O)[O-])cc1N	0	0	1	0	1	1	0	1	0	null	1	0
[I-].[K+]	0	0	0	0	0	0	0	0	0	0	0	0
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
Oc1nc(Cl)c(Cl)cc1Cl	0	null	1	null	0	0	null	1	0	0	1	0
C/C=C/C=C/C=O	0	0	0	0	0	0	0	1	0	0	0	0
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl	1	null	0	null	null	0	null	1	0	0	null	0