Datasets:

HUBioDataLab
/

tox21

Dataset card Data Studio Files Files and versions Community

Split (1)

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 ⌀
COc1cc(OC)c2ccc(=O)oc2c1	0	0	0	null	0	0	0	null	0	0	null	0
Cc1cc(=O)oc2cc(N(C)C)ccc12	0	null	null	null	0	null	null	null	1	null	null	1
C=CN1CCCCCC1=O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1occc1S	0	0	0	0	0	0	0	1	0	1	0	0
CCCOC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc2c(c1)CCCN2	0	0	1	0	0	0	0	0	0	0	0	0
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21	0	0	0	0	0	0	0	0	0	0	1	0
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	0	0	0	1	null	0	0	1	0	0	0	0
NNC(=O)OCc1ccccc1	0	0	1	null	0	0	0	0	0	0	0	0
CC(C)c1ccc(C#N)cc1	0	0	0	0	0	0	0	0	0	0	0	0
Cl[Yb](Cl)Cl	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc(C)cc(O)c1	0	0	null	0	0	0	0	0	0	0	0	0
C=CC(=O)OCCCCCCOC(=O)C=C	0	1	0	null	0	null	1	1	1	1	0	1
C=CC(C)(C)CC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCOC(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C=CCCCC	null	null	null	0	null	0	0	0	0	0	0	0
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	0	0	0	0	0	0	0	0	0	0	1	0
C=C(C)C(=O)OCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3	0	0	null	0	0	0	0	0	0	0	null	0
O=[N+]([O-])c1ccccc1-c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
N=C(N)N.N=C(N)N.O=C(O)O	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccccc1CCl	0	0	0	0	0	0	1	1	0	0	0	0
O=[N+]([O-])c1ccc(CCl)cc1	0	0	0	0	0	0	0	null	0	0	0	0
O=C(Cl)c1ccc([N+](=O)[O-])cc1	null	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1cccc(CCl)c1	0	0	0	0	0	0	0	1	0	0	0	0
O=C(Cl)c1cccc([N+](=O)[O-])c1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(Cl)c1ccccc1[N+](=O)[O-]	0	0	null	0	0	0	0	0	0	0	0	0
CC(C)CC(=O)O	0	0	0	0	0	0	0	null	0	0	0	0
Nc1ccc(S(=O)(=O)[O-])cc1	0	0	0	0	1	0	0	0	0	0	0	0
Cc1nc(N)nc(N)n1	null	null	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccccc1Nc1ccccc1	0	0	null	null	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
NS(=O)(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
[PbH2+2]	0	0	0	0	0	0	0	1	0	0	0	0
CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1	null	null	null	null	null	null	null	0	null	0	null	null
CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2	0	0	1	null	1	0	0	1	1	0	1	0
O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)N(CCO)CCO	0	0	0	null	0	0	0	0	0	0	0	0
CC(CO)CO	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCCCCCCCCCCCC	1	null	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCC[Si](OC)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(C)CCC=C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
C=CCCCCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1	null	null	null	null	null	null	null	0	null	0	null	null
OCC(S)CS	0	null	0	0	0	0	null	null	0	null	0	null
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	0	null	0	0	0	0	null	0	0	0	1	1
CCCN(CCC)CCc1c[nH]c2ccccc12	0	0	0	0	0	0	0	0	0	0	null	0
CN(C)CCc1c[nH]c2ccccc12	0	0	0	0	0	0	0	0	0	null	0	0
CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12	0	0	0	0	0	0	0	0	0	1	0	0
CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
NC1(c2ccccc2)CCCCC1	0	0	0	null	0	0	null	0	0	0	null	0
COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1	0	0	null	0	0	0	0	0	0	null	0	0
O=C1O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]2[C@H]1O	0	0	0	0	0	0	0	0	0	0	null	0
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12	0	0	0	0	0	0	0	0	0	0	0	0
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	0	0	0	0	0	0	0	null	0	null	0	0
c1ccc(CN2CCNCC2)cc1	0	0	0	0	0	0	0	0	0	null	0	0
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCN[C@@H](C)c3ccccc3)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1	0	0	0	0	0	0	null	null	0	null	0	1
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21	0	0	0	0	0	0	0	null	0	null	0	0
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	0	0	0	null	null	0	null	0	0	0	0	0
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC)CC(=O)Nc1c(C)cccc1C	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc2c(c1)OCC(C1=NCCN1)O2	0	0	0	null	null	0	null	1	0	1	1	0
O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1	0	0	1	1	0	0	0	null	0	null	0	0
O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	0	0	0	0	0	0	0	0	0	0	0	0
CCn1ccnc1CC1COc2ccccc2O1	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	0	0	0	1	0	null	null	null	null	null	0	0
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3	0	null	null	null	null	0	null	1	0	0	1	1
COc1ccccc1N	0	0	1	0	0	0	0	0	0	0	0	0
Nc1ccccc1	0	0	1	0	0	0	0	0	0	0	0	0
CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl	0	0	0	0	0	0	0	0	0	0	0	0
O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2	0	null	null	null	null	0	null	1	0	1	0	1
O=C1c2ccccc2C(=O)c2ccccc21	0	0	0	0	null	0	0	0	0	0	1	0
Nc1ccccc1C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	0	0	0	0	0	0	0	0	0	0	0	0
CCN[C@H](C)Cc1cccc(C(F)(F)F)c1	0	0	0	0	0	0	0	0	0	0	0	0
CN[C@H](C)Cc1ccccc1	0	0	null	0	0	0	0	null	0	null	0	0
CN[C@@H](C)Cc1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
C[C@@H](N)C(=O)c1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
C[C@H](N)C(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0	0	0	0	0	0	0	0	0	0	0	0
CCN[C@@H](C)Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H]1N=C(N)O[C@H]1c1ccccc1	0	0	0	null	0	0	0	0	0	0	0	0
C=CCOC(C)=O	0	0	0	0	0	0	0	0	0	0	null	0
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc(-c2ccccc2)cc1	0	0	0	null	1	1	0	1	1	0	null	0
Oc1ccccc1-c1ccccc1	0	0	0	0	0	0	0	0	0	0	1	0
CC(=O)O[Hg]c1ccccc1	0	1	null	null	null	1	1	1	null	1	null	1
O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0	1	null	null	null	1	null	null	1	1	1	null
CCCOC(=O)CCCCC(=O)OCCC	0	0	0	0	0	0	0	0	0	0	0	0
O=C1OC(=O)c2ccccc21	null	0	0	null	0	0	0	0	0	0	0	0
NC(=O)c1ccccc1C(N)=O	0	0	null	0	0	0	0	null	0	0	null	0
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	0	0	1	0	1	0	0	0	0	0	null	0
NC(=O)c1c(Cl)cccc1Cl	0	0	null	0	0	0	0	0	0	0	null	0
CCCCCCCCCCN	0	0	0	0	0	0	0	0	0	0	0	0
CNC(=O)Oc1ccc(N(C)C)c(C)c1	0	0	0	0	null	0	0	1	0	0	0	0
Clc1nc(Cl)c(Cl)c(Cl)c1Cl	0	0	0	0	0	0	0	1	1	0	0	0
CCCCCCOC(=O)c1ccc(O)cc1	0	0	0	null	1	1	0	null	1	0	1	0

Subsets and Splits