Datasets:
HR-machine
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ClinTox

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smiles
stringlengths
2
339
FDA_APPROVED
int64
0
1
CT_TOX
int64
0
1
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O
1
0
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
0
1
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F
1
0
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C
1
0
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
1
0
CC[C@@H]1/C=C(\\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)/C
1
0
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)N(C)C)C(=O)[O-])[C@@H](C)O
1
0
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])[C@@H](C)O
1
0
c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
1
0
CC(C)[C@@H](C(=O)OCCOCn1cnc2c1nc([nH]c2=O)N)[NH3+]
1
0
C1COC1=O
1
0
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
1
0
c1cnccc1c2cc(c(=O)[nH]c2)N
1
0
Cc1c(cc(c(=O)[nH]1)C#N)c2ccncc2
1
0
C1CNCC[NH2+]1
1
0
CCN(CC)C(=O)N1CC[NH+](CC1)C
1
0
C1CN(P(=O)(OC1)NCCCl)CCCl
1
1
C1CNP(=O)(OC1)N(CCCl)CCCl
1
1
C1CN(CCN(CCN(CC[NH+]1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-]
1
0
CC(CN1CC[NH+](CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O
1
0
c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)N4CC[NH2+]CC4
1
0
C[NH+]1CCN(CC1)C2=[NH+]c3ccccc3Oc4c2cc(cc4)Cl
1
0
c1ccc(cc1)CC2=[NH+]CCN2
1
0
Cc1cc(c(c(c1CC2=[NH+]CCN2)C)O)C(C)(C)C
1
0
c1ccc(cc1)C2C[C@H]2[NH3+]
1
0
CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])c2ccccc2
1
0
c1ccc(cc1)C2C(=O)c3ccccc3C2=O
1
0
COc1ccc(cc1)C2C(=O)c3ccccc3C2=O
1
0
c1ccc(cc1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])c3ccccc3
1
0
c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3
1
0
c1ccc(c(c1)C[NH+]2CCc3c(ccs3)C2)Cl
1
0
COC(=O)[C@H](c1ccccc1Cl)[NH+]2CCc3c(ccs3)C2
1
0
c1cc2c(nc1)C(=C3CC[NH2+]CC3)c4ccc(cc4CC2)Cl
1
0
C[NH+]1CCC(=C2c3ccccc3CCc4c2nccc4)CC1
1
0
c1cc2c(cc1OC(F)(F)F)sc(n2)N
1
0
CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
1
0
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
0
1
c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O
1
0
c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N
1
0
c1cc(ccc1NCS(=O)[O-])S(=O)(=O)c2ccc(cc2)NCS(=O)[O-]
1
0
c1cc(ccc1CCCC[NH2+]C[C@@H](c2ccc(c(c2)O)O)O)O
1
0
CC(C)C(CCC[NH+](C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
1
0
c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
1
0
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
0
1
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CC6)[C@@H](O2)C(=O)CC5)O)O
1
0
C[N+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC6CC6
1
0
c1cc(c2c(c1NCC[NH2+]CCO)C(=O)c3c(ccc(c3C2=O)[O-])[O-])NCC[NH2+]CCO
1
0
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
0
1
c1cc(c(cc1F)F)n2cc(c(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)[C@H]5[NH3+])C(=O)[O-]
1
0
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)c3c(cc4c(=O)c(cn(c4n3)c5ccc(cc5F)F)C(=O)[O-])F)[NH3+]
1
0
c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl
1
0
c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
1
0
c1cc(c(cc1c2ccc(cc2F)F)C(=O)[O-])O
1
0
CC(c1ccc(c(c1)F)c2ccccc2)C(=O)[O-]
1
0
c1c[nH]nc1CC[NH3+]
1
0
Cc1c[nH]nc1
1
0
c1c2c(c(c(c1[131I])[O-])[131I])Oc3c(cc(c(c3[131I])[O-])[131I])C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4
1
0
c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
1
0
C1C(O1)CCl
1
0
C[C@H]1[C@H](O1)P(=O)([O-])[O-]
1
0
c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N
1
0
CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1csc(n1)C[NH+](C)C
1
0
c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N
1
0
c1cc(c(c(c1)Cl)NC2=[NH+]CCN2)Cl
1
0
c1c(c(nc(=O)n1[C@@H]2CS[C@@H](O2)CO)N)F
1
0
c1cn(c(=O)nc1N)[C@@H]2CS[C@@H](O2)CO
1
0
c1c(c([nH]c(=O)n1)N)F
1
0
c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-]
1
0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
1
0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
1
0
C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+]
1
0
C1C[NH+]=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCC[NH3+])[NH3+])CO)[NH3+])N
1
0
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
1
0
c1cnc(cn1)C(=O)N
1
0
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])SC1)C(=O)[O-]
1
0
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-]
1
0
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)COS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O
1
0
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
1
0
B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
1
0
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
0
1
O1[As]2O[As]1O2
1
0
CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N
0
1
CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
1
0
COc1ccccc1OCC[NH2+]CC(COc2cccc3c2c4ccccc4[nH]3)O
1
0
COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)/C=C/c6cc(c(c(c6)OC)OC)OC
1
0
COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)[O-]
1
0
COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCCCC3)Cl
1
0
COc1cc2c(cc1OCCC[NH+]3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
1
0
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4
1
0
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4CCCO4
1
0
COc1cc2c(cc1OC)C(=O)C(C2)CC3CC[NH+](CC3)Cc4ccccc4
1
0
COC1=CC(=O)OC(C1)/C=C/C2=CCCC=C2
0
1
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
1
0
COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4
1
0
COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4
1
0
COc1cc(c(cc1C(=O)NC2CC[NH+](CC2OC)CCCOc3ccc(cc3)F)Cl)N
1
0
COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-]
1
0
COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N
1
0
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
0
1
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3
1
0