SMILES	Toxicity
CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C	0
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F	0
CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C	0
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O)Cl	0
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)NC(=O)C(C)(F)F	0
[2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H]	0
C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)O	0
CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C	0
C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)O	0
CC1(C)C[C@H]2CN1C1=NC(=CC=C1C(=O)NS(=O)(=O)C1=CC=CC(NCCC2)=N1)N1C=CC(OCCC2C3(CC3)C22CC2)=N1	0
CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C	0
C1CCN(CC1)C[C@H](CO/N=C(\C2=C[N+](=CC=C2)[O-])/Cl)O	0
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C	0
CN(C)CC1=CN(N=C1C2=CC=CC=C2)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N5CCOCC5)OC	0
CC1=C(C2=C(O1)C=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(=O)NC	0
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC(=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC5=NOC(=C5C)C)COCC	0
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O	0
CCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0
C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3	0
C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C	0
C1CN(CCC1(C(=O)N[C@@H](CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4	0
C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N	0
CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)/C=C/C(=O)C2=CC=C(C=C2)SC	0
C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O	0
C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=NC=NC3=C2C=CN3	0
C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F	0
CCN(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC	0
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CC[S@@](=O)C3)C(=O)O)O	0
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2CCNC(=O)N)OC)OC)C	0
C1=CC(=CC(=C1)Cl)C2=CC(=C(N=C2)C(=O)NCC(=O)O)O	0
CC1=C(SC(=C1)C2=NO[C@@](C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F	0
CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)F	0
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F	0
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C	0
C[C@H](C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl	0
CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)O)F	0
C[C@@H](C(=O)N)NC1=CC2=C(C=C1)C3=NC(=CN3CCO2)N4[C@@H](COC4=O)C(F)F	0
CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl	0
O=C(O[Na])C1=CC=CC=C1NC2=C(Cl)C=CC(C)=C2Cl	1
O=C(C1=CN(C2=C(O[Na])C1=O)C[C@]3([H])OCC[C@@H](C)N3C2=O)NCC4=CC=C(F)C=C4F	1
O=C(C(N=C(C(NC(C1=NN=C(C)O1)=O)(C)C)N2C)=C(O[K])C2=O)NCC3=CC=C(F)C=C3	1
O=C(C1=CC(S(=O)(N)=O)=C(C=C1NCC2=CC=CO2)Cl)O[Na]	1
CCCCC=CC=CC=CCCCCCCCC(=O)O	1
O=C1N(CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2)C(CCCC)=NC15CCCC5	1
O=C(O[Na])C(C)C1=CC=C(CC(C)C)C=C1	1
O=C(O[Na])C1=C(I)C(NC(C)=O)=C(I)C(NC(C)=O)=C1I	1
O=C(O)C1=C(N=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4)CCC)C(O)(C)C	1
O[C@H]1[C@@H](O)[C@H](N2C3=NC(SCCC(F)(F)F)=NC(NCCSC)=C3N=C2)O[C@@H]1COP(OP(C(Cl)(P(O[Na])(O[Na])=O)Cl)(O[Na])=O)(O[Na])=O	1
O=C(C1=CN(CC)C2=NC(C)=CC=C2C1=O)O[Na]	1
O=C(O)CC[C@@H](C(O)=O)NC(C1=CC=C(NCC2N(C=O)C3=C(N=C(N)NC3=O)NC2)C=C1)=O	1
O=C(O[Na])CNC(C1=CC=C(N)C=C1)=O	1
O=C([C@@H](C(C)(C)S[C@]1([H])[C@@H]2NC(C(C(O[Na])=O)C3=CSC=C3)=O)N1C2=O)O[Na]	1
O=C([C@H]([C@@]([C@H](OC)C([C@@H](O)[C@H](O)C)=O)([H])C1)O[C@@](O[C@H](C)[C@H]2O)([H])C[C@H]2O[C@@](O[C@H](C)[C@@H]3O)([H])C[C@H]3O[C@@](O[C@H](C)[C@H]4O)([H])C[C@@]4(O)C)C(C1=CC5=CC(O[C@H](O[C@H](C)[C@H]6O)C[C@H]6O[C@@](O[C@H](C)[C@H]7O)([H])C[C@H]7O)=C(C)C(O)=C85)=C8O	1
O=S(C1=NC2=CC=CC=C2N1)CC3=NC=CC(OCCCOC)=C3C	1
O[C@@H](CO)[C@]1([H])C(O[Na])=C(O)C(O1)=O	1
C[C@]12[C@@](CC=C3[C@]2(CC[C@]4(C)[C@@]3([H])[C@H]([C@H](C)CC4)C)C)([H])[C@@]5([C@@]([C@](C)([C@H](O)CC5)C(O)=O)([H])CC1)C	1
O=C(O[Na])C1=C(O)C=CC(/N=N/C2=CC(C(O[Na])=O)=C(O)C=C2)=C1	1
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O1	1
C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6	1
O=C1C([C@H]2CC[C@H](C3=CC=C(Cl)C=C3)CC2)=C(O)C(C4=C1C=CC=C4)=O	1
O=C(NC/C=C\COC1=NC=CC(CN2CCCCC2)=C1)CS(CC3=CC=CO3)=O	1
CC(NC1=O)=NC2=C1C=C(CN(C)C3=CC=C(C(N[C@H](C(O)=O)CCC(O)=O)=O)S3)C=C2	1
COC1=C(C=C(C=C1)CC=C)OC	1
FC(F)(F)OC(C=C1)=CC=C1CO[C@@H]2COC3=NC([N+]([O-])=O)=CN3C2	1
CC1/C=C(\C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)/C=C	1
O=S(C1=NC2=CC=C(OC)C=C2N1[Na])CC3=NC=C(C)C(OC)=C3C	1
SCCS(=O)(O[Na])=O	1
N=C(C1=CC=C(C2=CC=C(C3=CC=C(C(NOC)=N)C=C3)O2)C=C1)NOC	1
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O	1
O=C(C)NC1=CC=C(OC(C)=O)C=C1	1
OCC([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)=O	1
O=C(N([C@@]1([H])[C@H](O)[C@H](O)[C@@]([H])(COC(C(C)C)=O)O1)C=C2)NC2=NO	1
O=S(C1=CC=C(N)C=C1)(N([Na])C2=NC=CC=N2)=O	1
O=C(C(C1=O)=C(O)[C@@H](N(C)C)[C@]2([H])C[C@]3([H])CC4=C(C(C3=C(O)[C@@]21O)=O)C(O)=C(NC(CNC(C)(C)C)=O)C=C4N(C)C)N	1
CCC1CC(=C)C(C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O	1
C[C@@H]1[C@@H]([C@@](C(=O)OC[C@@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C	1
C=CCC1=CC2=C(C=C1)OCO2	1
OCC(OCN1C=NC2=C1N=C(N)N=C2O[Na])CO	1
O=S(C1=NC2=CC=CC=C2N1[Na])CC3=NC=CC(OCCCOC)=C3C	1
CC(C(C)(C)C)N/C(NC1=CC=NC=C1)=N\C#N	1
O=C(C(F)(F)CCCC)CC[C@@H]([C@@H](C1)O)[C@H](C1=O)CCCCCCC(O)=O	1
O=C(NCC(O)C1=CC=C(OC)C=C1)/C=C/C2=CC=CC=C2	1
COC1=CC=C(C=C1)CC=C	1
O=C1N=C(O[Na])NC1(C2=CC=CC=C2)C3=CC=CC=C3	1
C[C@@H]1O[C@@H]1P(O[Na])(O[Na])=O	1
NC(C1=C2N(N=C1C3=CC=C(OC4=CC=CC=C4)C=C3)[C@H](C5CCN(C(C=C)=O)CC5)CCN2)=O	1
O=C(OC1CCN(CCN(C(C2=CC=C(CN3CCC(C(N)=O)CC3)C=C2)=O)C)CC1)NC4=CC=CC=C4C5=CC=CC=C5	1
OC(P(O)(O[Na])=O)(P(O)(O[Na])=O)C	1
O=S(C1=C(Cl)C=C(C2=C1)N=CNS2(=O)=O)(N)=O	1
CC1=C(CSCC/N=C(NC)/NC#N)NC=N1	1
O=C1NC=C(F)C(N)=N1	1
O=C([N-]C1=C[N+](N2CCOCC2)=NO1)OCC	1
O=C(N1C)N(C)C2=C(N=CN2)C1=O	1
CN([C@H]1C[C@@H](NS(CCC)(=O)=O)C1)C2=C3C(NC=C3)=NC=N2	1
NC(NC(NCCC1=CC=CC=C1)=N)=N	1
CC1=CC(=O)C(=C(C)C)CC1	1
CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	1
O=C(NC1CCN(CC2CC=CCC2)CC1)C3=CC([N+]([O-])=O)=C(N)C=C3OCC	1
N=C(NS(=O)(N)=O)CCSCC1=CSC(NC(N)=N)=N1	1
O=S(C1=CC=C(Br)C=C1)(/N=C/NCCSCC2=CSC(NC(N)=N)=N2)=O	1
FC1=C(N=C(N2CCN(C3=CC=CC(OC)=C3)CC2)N(C4=CC(C(F)(F)F)=CC=C4OC)[C@H]5CC(O)=O)C5=CC=C1	1
O=C1C2=C(O)C=C(O)C3=C2C4=C(C5=C6C(O)=CC(C)=C5C7=C4C1=C(O)C=C7C)C8=C3C(O)=CC(O)=C8C6=O	1
CN1C(C#N)=C2C(CN(C)C(C3=C([C@@H](C)OC4=C(N)N=CC2=C4)C=C(F)C=C3)=O)=N1	1
O=P(O[Na])(O[Na])C(O[Na])=O	1
C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O	1
O=C1C2=C(N=C(/C=C/C3=CC(OC)=C(OC)C=C3)N2C)N(CC)C(N1CC)=O	1
CC(=O)CC1CCCCN1	1
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C	1
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	1
SC1=NC(N)=NC2=C1N=CN2	1
OC1=CC=CC(OCC2=C(C3=CC=NN3C(C)C)N=CC=C2)=C1C=O	1
O=C1N(C2=CC=CC=C2C)/C(S/C1=C\C3=CC=C(OC[C@H](O)CO)C(Cl)=C3)=N/CCC	1
CC1=[N+]([O-])C(Cl)=C(C2=NOC(C3=CC([N+]([O-])=O)=C(O)C(O)=C3)=N2)C(C)=C1Cl	1
OCC(S)CS	1
NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	1
