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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 ⌀
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	0	0	1	1	1	1	null	0	0	0	1	0
CC(O)COc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=P1(NCCCl)OCCCN1CCCl	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=C)C	null	null	null	null	null	0	0	0	0	0	0	0
CC(C)O	0	null	0	null	0	0	0	0	0	null	0	0
CC(C)OC(=O)Nc1cccc(Cl)c1	0	0	null	null	0	0	0	0	1	0	null	0
CC(C)OC(=O)Nc1ccccc1	0	0	0	null	1	0	0	0	0	0	0	0
CC=Cc1ccc2c(c1)OCO2	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(CCC)C(=O)[O-]	0	0	0	null	0	0	0	0	0	0	0	0
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12	0	0	1	null	null	0	null	null	0	null	null	1
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC	0	0	0	0	0	0	0	0	0	0	0	0
CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1	0	0	0	0	1	1	0	0	0	null	1	null
O=C(c1ccccc1)c1cc(Cl)ccc1O	0	0	null	1	null	null	0	null	0	0	1	0
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1	0	0	0	0	0	null	0	0	0	0	1	0
CC(C)C[P+](C)(CC(C)C)CC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	0	null	null	1	null	null	null	null	null	null	1	null
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1	0	0	0	0	1	0	0	0	0	0	0	0
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO	0	0	0	0	0	0	0	0	0	1	0	0
Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1	0	0	1	0	0	0	0	null	0	0	null	0
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl	0	0	0	1	0	0	0	0	0	0	null	0
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1	0	0	0	null	0	0	0	1	1	1	0	1
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O	0	0	null	null	null	0	0	null	null	null	null	0
O=C(O)c1ccc(O)cc1O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21	0	null	null	null	null	null	null	1	null	null	1	null
CC1=CC(C)(C)Nc2ccccc21	0	0	0	0	0	0	0	0	0	0	1	0
Cc1cc(=O)oc2cc(O)cc(O)c12	0	0	1	0	null	0	null	null	0	null	1	null
CC(C)CNCC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CNC1(c2ccccc2Cl)CCCCC1=O	0	0	0	0	0	0	0	null	0	null	0	0
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1	0	0	0	0	0	0	0	null	0	null	0	0
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12	0	0	1	null	1	null	null	null	1	null	1	0
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1	0	null	1	null	1	1	null	1	1	0	null	null
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	0	0	1	null	1	1	1	1	0	null	1	null
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	0	0	1	null	1	1	null	1	1	0	1	1
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O	null	null	null	null	1	1	null	1	0	0	1	null
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	1	1	0	0	0	0	0	null	0	null	0	0
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	0	null	null	null	0	0	0	0	0	0	null	0
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl	0	null	null	null	0	null	0	1	0	null	null	null
NC(=O)OCC(COC(N)=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCNC(C)Cc1cccc(C(F)(F)F)c1	0	0	0	0	0	0	0	null	0	null	null	0
COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1	0	0	0	0	0	0	0	0	0	0	0	0
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C	0	0	1	1	0	0	0	null	0	0	null	0
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1	0	0	1	null	0	0	0	null	0	null	1	0
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	1	1	0	null	1	0	0	null	0	0	0	0
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	null	null	null	null	null	null	null	0	null	0	null	null
CCC1(C)CC(=O)NC(=O)C1	0	0	0	0	0	0	0	null	0	null	0	0
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2	0	0	0	null	null	0	0	1	0	0	1	0
NC(=S)NNC(N)=S	0	0	0	0	0	0	0	0	0	0	0	0
NC(=S)C(N)=S	0	0	0	0	0	0	0	null	0	0	0	0
CC1CN1P(=O)(N1CC1C)N1CC1C	0	0	0	0	0	0	null	0	0	0	0	0
O=C(Oc1ccccc1)Oc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C[Hg]Cl	0	0	0	null	0	null	1	null	1	1	null	1
S=c1[nH]cnc2[nH]cnc12	0	0	1	null	0	0	null	1	0	0	0	1
[Hg+2]	0	1	1	null	null	1	1	null	null	1	null	1
CCCCCCCCCCCCNC(=N)N	0	0	0	0	0	0	0	null	0	0	null	0
CN(C)CCN(Cc1cccs1)c1ccccn1	0	0	0	0	0	0	0	0	0	0	0	0
COc1nn(CSP(=S)(OC)OC)c(=O)s1	0	0	0	0	0	0	0	0	0	null	0	0
NC1=NCC2c3ccccc3Cc3ccccc3N12	0	0	0	0	0	0	0	0	0	0	0	null
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C	0	0	0	0	0	0	0	0	0	0	0	0
O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1	0	0	0	0	0	0	0	null	0	null	null	0
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1	0	0	0	0	0	0	1	0	0	0	0	0
NC(=O)c1cn(Cc2c(F)cccc2F)nn1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(C=CC(=O)OCCC(C)C)cc1	0	0	null	null	null	0	0	null	null	null	0	0
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1	0	0	null	0	0	0	0	0	0	0	0	0
CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F	0	0	0	0	1	0	0	0	0	0	0	0
Clc1ccc2cc3ccccc3cc2c1	0	null	1	null	null	null	null	0	0	null	null	1
CCCCn1cc[n+](C)c1.F[B-](F)(F)F	0	0	0	0	0	0	0	1	0	0	0	0
F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2	0	0	1	null	0	0	null	null	0	null	null	0
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1	0	0	0	0	0	0	0	null	0	null	0	0
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC	0	0	0	null	0	0	null	null	0	1	null	0
CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F	0	0	0	0	0	0	0	0	0	0	null	0
Brc1c2ccccc2cc2ccccc12	0	null	0	null	1	null	1	null	0	null	null	1
CCO/C=C1\N=C(c2ccccc2)OC1=O	0	0	null	0	0	0	0	0	0	0	0	0
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl	0	0	0	0	0	0	0	null	0	null	0	0
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2	0	0	0	0	0	0	0	0	0	0	null	0
Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1	0	0	0	0	0	0	0	null	0	null	0	0
CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F	0	0	0	0	0	0	0	0	0	0	0	0
COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21	0	0	1	null	0	0	0	1	0	0	null	null
CNC(=O)/C=C(\C)OP(=O)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
Cc1occc1SSc1ccoc1C	0	null	0	null	0	0	0	null	0	1	0	1
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O	0	0	0	0	null	0	null	null	0	1	1	0
CC=CC(=O)CC	0	0	0	0	0	0	0	0	0	0	0	0
CC1OCCC1=O	0	0	0	0	0	0	0	0	0	0	0	0
CC1CCCC(=O)C1=O	0	0	0	0	0	0	0	0	0	0	0	0
CC1=C(O)C(=O)OC1C	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCc1ccco1	0	0	0	null	0	0	null	null	0	null	1	null
c1cnc2c(n1)CCCC2	0	0	0	0	0	0	0	0	0	0	0	0
CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12	0	0	1	null	0	0	0	null	0	0	null	0
Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1	0	0	1	0	0	0	0	0	0	0	null	0
Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	0	0	0	0	0	0	null	0	0	0	null	1
CCNc1nc(Cl)nc(NC(C)(C)C)n1	0	0	null	null	1	1	0	0	0	0	null	0
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	0	0	0	0	0	0	0	0	0	0	0	0
Oc1c(Cl)cc(Cl)c2cccnc12	0	null	1	null	null	null	0	null	1	1	1	1
NC(=O)OCC(O)COc1ccc(Cl)cc1	0	0	null	0	0	0	0	null	0	null	0	0
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	0	0	0	0	null	0	null	null	0	0	null	1
CCCCCCCCCCCCCCn1cc[n+](C)c1	0	null	0	1	null	null	null	1	0	null	1	null