smiles,FDA_APPROVED,CT_TOX
[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,1,0
[Se],0,1
B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O,1,0
C(OC(C(F)(F)F)C(F)(F)F)F,1,0
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,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
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=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)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+],1,0
c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N,1,0
c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N,1,0
c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3,1,0
c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl,1,0
c1cc(c(cc1[C@H](C[NH3+])O)O)O,1,0
c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O,1,0
c1cc(ccc1C(=O)NCC(=O)[O-])N,1,0
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O,1,0
c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O,1,0
c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0
c1cc(ccc1N)S(=O)(=O)N,1,0
c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl,1,0
c1cc(cnc1)C(=O)[O-],1,0
c1cc(cnc1)C(=O)N,1,0
c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,1,0
c1cc2c(cc1OCCCCc3nnnn3C4CCCCC4)CCC(=O)N2,1,0
c1cc2c(csc2c(c1)Cl)COC(Cn3ccnc3)c4ccc(cc4Cl)Cl,1,0
c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,1,0
c1ccc(cc1)C(c2ccccc2)([C@@H]3CC[NH+](C3)CCc4ccc5c(c4)CCO5)C(=O)N,1,0
c1ccc(cc1)C(=O)NCC(=O)[O-],1,0
c1ccc(cc1)CC(=O)NC(=O)N,1,0
c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1,0
c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS,1,0
c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0
c1ccc2c(c1)cnnc2NN,1,0
c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO,1,0
c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0
c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-],1,0
C1CNCC[NH2+]1,1,0
C1COC1=O,1,0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,1,0
C1=NC2=C(N1)C(=S)N=CN2,0,1
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl,0,1
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F,0,1
c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0
c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N,1,0
c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)F)N,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]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)OC4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,1,0
C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)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]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)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]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,1
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)COP(=O)([O-])[O-])O)C)O)F)C,1,0
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O,1,0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,1,0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O,1,0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,1,1
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O,1,0
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/[O-])/C(=O)C4)C,1,0
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,1,0
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,1,0
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C,1,0
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0
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)COC(=O)C)OC(=O)C)C)O)F)C)F,1,0
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,1,0
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C,1,0
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1,0
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,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)CO)O)C)O)F)C,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)CO)OC(=O)c5ccccc5)C)O)F)C,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)COC(=O)C)O)C)O)F)C,1,0
C[N+]1(CCc2cc(c(c(c2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCc5cc(c(c(c5[C@@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)OC)C,1,0
C[N@@+]1(CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCc5cc(c(cc5[C@H]4Cc6ccc(c(c6)OC)OC)OC)OC)C,1,0
C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3,1,0
C[NH+]1C[C@@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl,1,0
C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4,1,0
C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1,1,0
C[NH+]1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,1,0
C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0
CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C,1,0
CC(C(=O)NCC(=O)[O-])S,1,0
CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O,1,0
CC(C)(C)[NH2+]CC(COc1cccc2c1C[C@@H]([C@@H](C2)O)O)O,1,0
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)c3ccc(cc3)N,1,0
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O,1,0
CC(CN1c2ccccc2Sc3c1cccc3)C[NH+](C)C,1,0
CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO,1,0
CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)[O-])I,1,0
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,1,0
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,1,0
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,1,0
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,1,0
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)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
CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C,1,0
CC1(C(=O)N(C(=O)O1)C)C,1,0
C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,1,0
Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,1,0
Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC,1,0
Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N,1,0
Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C,1,0
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CC[NH+](CC5)C,1,0
Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,1,0
CC[NH2+][C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,1,0
CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])[C@@H](C)O,1,0
C=CC(CCC(=O)[O-])[NH3+],1,0
CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C,1,0
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,1,0
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,1,0
CCC(=O)OC(C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,1,0
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,1,0
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,1,0
CCC1(CCC(=O)NC1=O)c2ccccc2,1,0
CCc1c([nH]c2c1C(=O)C(CC2)C[NH+]3CCOCC3)C,1,0
CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCC(CC3)C)C,1,0
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-],1,0
CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,0,1
CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,1,0
CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,1,0
CCC[NH2+]C(C)C(=O)Nc1ccccc1C,1,0
CCCC(CCC)C(=O)[O-],1,0
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O,1,0
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0
CCCc1cc(=O)[nH]c(=S)[nH]1,1,0
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@H]2CCCCCCC(=O)[O-])O)(F)F,1,0
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-],1,0
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O,1,0
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O,1,0
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,1,0
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1,0
CCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)Cl,1,0
CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4,1,0
CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3,1,0
CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,1,0
CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC,1,0
CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,1,0
CN1CCC[NH+]=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O,1,0
Cn1cnc2c1c(=O)n(c(=O)n2C)C,1,0
CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,0
CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F,1,0
COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
COc1c2c(ccc(=O)o2)cc3c1occ3,1,0
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(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC,1,0