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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 ⌀
C[Si](C)(C)N[Si](C)(C)C	0	0	0	0	0	1	0	0	0	0	0	0
C=CC(=O)OCCCl	0	0	0	0	0	0	0	null	0	0	0	0
COCC(C)N(C(=O)CCl)c1c(C)csc1C	0	0	0	1	0	0	null	1	0	0	null	0
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1	0	0	0	0	0	0	0	null	0	0	0	0
C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]	0	0	null	0	0	0	0	0	0	0	0	0
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1	0	0	0	null	null	null	null	1	null	0	null	null
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1	0	0	0	0	0	0	0	0	0	0	0	0
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	0	0	0	0	0	0	0	0	0	0	0	0
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O	0	0	0	0	0	0	0	null	0	null	null	0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1	0	0	null	0	null	0	0	null	0	null	0
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C	0	0	0	null	0	0	0	0	0	0	null	0
O=C(O)/C=C(\CC(=O)O)C(=O)O	0	0	0	0	null	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1	0	0	0	0	0	0	0	null	0	null	0	0
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO	null	null	null	null	null	null	null	0	null	0	null	null
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1	0	0	0	null	null	0	null	1	0	null	null	1
CNCC(=O)c1ccc(O)c(O)c1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)(C)C1CCC(=O)CC1	0	0	0	null	0	0	0	0	0	1	0	0
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12	0	0	0	0	0	0	0	0	0	0	0	0
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21	0	0	null	0	0	0	0	null	0	null	0	null
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12	0	0	0	0	0	0	0	null	0	null	0	0
CCCCC(=O)[O-]	0	0	0	0	0	0	0	null	0	null	0	0
CCCCCCCCCCCCCC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccncc1N	null	null	null	null	null	null	null	0	null	0	null	null
CCCCCCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CCC[Si](OC)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC1=C(CC=O)C(C)(C)CCC1	0	0	0	0	0	0	0	0	0	0	0	0
NCCNCCNCCN	0	0	0	0	null	0	0	0	0	0	0	0
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	1	1	0	null	1	0	0	1	0	0	null	1
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	0	0	1	1	null	0	0	1	0	0	0	0
Cc1ccc(N)c(N)c1	0	0	1	0	1	1	0	1	1	1	null	0
CCCCCNCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
COCC(C)O	0	0	0	0	1	0	0	0	0	0	0	0
c1ccc2c(c1)Oc1ccccc1S2	0	0	0	0	1	0	0	0	0	0	1	0
CC1CN1	0	0	0	0	0	0	0	0	0	0	0	0
CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1	0	0	0	0	0	0	0	0	0	0	0	0
NCC(=O)CCC(=O)O	null	null	null	null	null	null	null	null	null	0	null	null
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	0	null	null	1	0	null	0	null	0	1	0	null
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1	0	0	0	0	0	0	0	0	0	0	1	0
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12	0	0	1	0	null	0	0	0	0	0	1	0
ClCOCCl	0	0	0	0	1	0	0	0	0	0	0	0
CC(O)CNCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	0	0	null	0	0	0	0	0	0	0	0	0
CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	0	0	0	null	null	0	0	1	0	0	0	0
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	0	0	0	0	0	0	0	null	0	0	0	0
CCOC(=O)C1OC1c1ccccc1	0	0	0	0	0	0	0	null	0	0	0	0
ONc1ccccc1	0	0	1	null	1	0	0	null	0	0	null	0
O=CC(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	null	0	0
[Cu]I	0	0	0	0	null	0	0	null	0	1	0	0
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
ClCc1ccc(Cl)cc1Cl	0	0	0	0	0	0	0	null	0	0	null	null
O=C(O)CCCCCCCCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC(O)COCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(C(=O)C(=O)[O-])cc1C	null	null	null	null	null	null	null	0	null	0	null	null
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12	0	null	0	0	0	0	0	0	0	0	0	0
Cc1ncc[nH]1	0	0	1	0	0	0	0	0	0	0	0	0
COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1	0	null	0	1	null	0	1	null	0	0	null	null
Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O	0	0	1	null	1	0	0	0	1	0	null	0
O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	0	0	0	0	0	0	0	null	0	0	null	0
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1	0	0	0	0	null	0	0	null	0	0	0	0
Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1	0	0	0	null	0	0	0	null	0	0	0	0
CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O	0	0	0	0	0	0	0	1	0	0	null	0
Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO	0	null	0	0	0	0	null	0	0	0	0	0
CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2	0	0	null	0	0	0	0	null	0	0	0	0
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	1	1	0	null	1	null	0	null	0	null	0	0
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1	null	null	null	null	null	null	null	0	null	0	null	null
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	0	0	0	0	0	0	0	null	0	null	0	0
CO[Si](C)(C)OC	0	0	0	0	0	0	0	0	0	0	0	0
CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	0	0	0	null	0	0	null	null	0	0	1	0
CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1	0	0	1	1	null	0	0	1	0	0	1	0
CC(=O)c1ccccc1O	0	0	0	null	0	0	0	0	0	0	0	0
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl	0	0	0	0	0	0	1	0	0	0	0	0
O=C(O)c1cccc(Cl)n1	0	0	0	0	0	0	0	0	0	null	0	0
CCCCCCCCCC=O	0	0	0	0	null	0	null	0	0	0	0	0
Cc1ccc(C(C)(C)C)cc1	0	0	0	0	0	0	0	0	0	0	0	0
BrCBr	0	0	0	0	0	0	0	0	0	0	0	0
Nc1cc(Cl)cc(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCC(=O)O	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	0	null	0	null	null	null	0	null	null	null	1	null
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCOS(=O)(=O)[O-]	0	0	0	0	1	0	0	0	0	0	0	0
O=Cc1ccc(C(=O)O)cc1	0	0	0	0	0	0	0	1	0	0	0	0
CCC(Cl)CCl	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(O)c1ccccc1	0	null	0	null	0	0	0	0	0	0	null	0
O=C1CCCN1	0	0	0	0	1	0	0	0	0	0	0	0
ClCc1ccccc1Cl	0	null	0	0	0	0	0	0	0	0	null	0
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	0	0	null	0	0	0	0	1	0	0	null	0
N#CC1(N=NC2(C#N)CCCCC2)CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=O)OCCOC(=O)C=C	0	null	0	0	1	1	1	1	1	null	0	null
CCCC[P+](CCCC)(CCCC)CCCC	0	0	0	0	0	0	0	0	0	0	0	null
N#CCc1cccc(C(F)(F)F)c1	0	0	0	0	0	0	0	0	0	null	0	0
COc1cccc(Br)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCNC	0	0	0	0	0	0	0	0	0	0	0	0
CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1	0	null	1	null	1	0	0	null	0	null	null	0
CC1=C(C(=O)Nc2ccccc2)SCCO1	0	0	1	null	1	0	0	0	1	0	0	0
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2	0	0	1	null	1	0	null	0	0	1	null	0
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc2c(Br)cc(Br)c(O)c2n1	0	0	1	0	null	0	null	null	1	1	1	null