clintox_test.csv

smiles,selfies,target
C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[C][NH1+1][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0
C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O,[C][C@][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][P][=Branch1][C][=O][=O],0
C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,[C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],0
OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)C[C@@H]1O,[O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=NH1+1][C][C@H1][Ring1][#Branch1][O][C][C@@H1][Ring1][S][O],0
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C],0
c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1,[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C@@H1][C][NH2+1][C][C@H1][Ring1][#Branch2][C][Ring1][=Branch1],0
O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1,[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0
S=P(N1CC1)(N1CC1)N1CC1,[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],0
O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,[O][=C][Branch1][O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring2][Ring1][C],1
O=C(CCBr)N1CCN(C(=O)CCBr)CC1,[O][=C][Branch1][Ring2][C][C][Br][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][Br][C][C][Ring1][O],0
Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1,[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],0
O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O],0
O=C([O-])CCC[NH+]1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,[O][=C][Branch1][C][O-1][C][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O],1
O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],0
O=C(c1ccc2nonc2c1)N1CCCCC1,[O][=C][Branch1][=C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],1
[O-]n1ccccc1=S,[O-1][N][C][=C][C][=C][C][Ring1][=Branch1][=S],0
NC(N)=[NH+]CCN1CCCCCCC1,[N][C][Branch1][C][N][=NH1+1][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],0
NNc1nncc2ccccc12,[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],0
c1ccc2c(CC3=[NH+]CCN3)cccc2c1,[C][=C][C][=C][C][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][=C][C][=C][C][Ring1][N][=C][Ring1][S],0
c1ccc2c(c1)CCCC2C1=[NH+]CCN1,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=NH1+1][C][C][N][Ring1][Branch1],0
NC(=O)N1c2ccccc2C=Cc2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
NC1=[NH+]CC2c3ccccc3Cc3ccccc3N12,[N][C][=NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C],0
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
NC(N)=[NH+]CCCC(NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C[C@@H]2CCCC[C@@H]21,[N][C][Branch1][C][N][=NH1+1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][O-1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring2][Ring1][#Branch1],0
O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O,[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O],0
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1,[O][=C][Branch1][Ring2][C][C][S][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N],0
OC1(c2ccc(Cl)cc2)c2ccccc2C2=[NH+]CCN21,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][C][N][Ring1][Branch1][Ring2][Ring1][Ring1],0
O=C1O[Bi](O)Oc2ccccc21,[O][=C][O][Bi][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],0
O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,[O][=C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O],0
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(c2nsc3ccccc23)CC1,[O][=C][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],0
NS(=O)(=O)Cc1noc2ccccc12,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],1
O=C(OC1CC2CC3C[C@H](C1)[NH+]2CC3=O)c1c[nH]c2ccccc12,[O][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][Ring1][#Branch1][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0
Nc1c2c([nH+]c3ccccc13)CCCC2,[N][C][=C][C][=Branch1][N][=NH1+1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],0
O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O-1][=C][Ring1][O][C][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],0
O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,[O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,[O][C][C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][NH1+1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],0
NC(N)=[NH+]CC1COC2(CCCCC2)O1,[N][C][Branch1][C][N][=NH1+1][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],0
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,[N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S],0
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,[O][=C][Branch2][Ring1][=N][/C][=C][/C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][O],1
Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],0
NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring2][Ring1][C][=Branch1][C][=O][=O],0
O=C(OCc1ccccc1)c1ccccc1,[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,[O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S+1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1,[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],0
OCc1cc(C(O)C[NH2+]CCCCCCOCCCCc2ccccc2)ccc1O,[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O],0
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],0
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1],0
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][=C][Branch1][C][O-1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],0
NC1=[NH+]C(=O)C(c2ccccc2)O1,[N][C][=NH1+1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],0
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0
O=C(OOC(=O)c1ccccc1)c1ccccc1,[O][=C][Branch1][#C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
O=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],0
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],0
OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,[O][C][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCC1,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],0
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],0
OC(CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],0
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,[O][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+](CCc2ccc3c(c2)CCO3)C1,[N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][NH1+1][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][S],0
c1ccc([C@H]2CN3CCSC3=[NH+]2)cc1,[C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=NH1+1][Ring1][Branch2][C][=C][Ring1][=C],0
O=C(O[C@H]1C[NH+]2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,[O][=C][Branch1][=C][O][C@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CC[C@H]12)c1ccccc1,[NH3+1][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0
Nc1ccc(/N=N/c2ccccc2)c(N)n1,[N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],0
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][C],0
O=C([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2],0
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N][C][=N][C][Ring2][Ring2][Ring2][=N][Ring2][Ring2][=Branch2],1
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Ring1][=N][C@@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],0
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2],0
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],0
OC(C[NH2+]CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,[O][C][Branch2][Ring1][=Branch2][C][NH2+1][C][C][Branch1][C][O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O],0
O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],0
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],0
O=C1C([O-])=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,[O][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],0
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC[NH2+]1,[O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][C][C][C][C][NH2+1][Ring1][=Branch1],0
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C],0
O=C1O[Pt]OC(=O)C12CCC2,[O][=C][O][Pt][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][Ring1][Ring2],0
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,[O][=C][O][C][C][N][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],0
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,[O][=C][C][N][Branch1][P][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S],0
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],0
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],1
[NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1,[NH2+1][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[O][=C][Branch2][Ring2][Ring2][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],0
c1cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)ccc1C[NH+]1CCCNCC[NH2+]CCCNCC1,[C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][N][C][C][NH2+1][C][C][C][N][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][NH1+1][C][C][C][N][C][C][NH2+1][C][C][C][N][C][C][Ring1][=C],0
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,[O][=C][C][N][Branch2][Ring1][O][/N][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],0
Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1,[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][NH2+1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2],0
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],0
O=C([O-])CCNC(=O)c1ccc(N/N=C2/C=CC(=O)C(C(=O)[O-])=C2)cc1,[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][/N][=C][/C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C],0
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[N][C][=N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C],0
O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][N][C][C][C][NH1+1][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1
Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1,[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][NH2+1][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],0
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,[O][=C][C@H1][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][Ring1][=N],0
N.N.O=C(O)C1(C(=O)O)CCC1.[Pt],[N].[N].[O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1].[Pt],1
O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,[O][=C][Branch1][O][N][C][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F],0
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0
Clc1ccc(CO/N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][/C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2],0
O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,[O][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][C][=C][S][C][=Ring1][Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1],0
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],0
O=C1CCCC(=O)[C-]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],[O][=C][C][C][C][C][=Branch1][C][=O][C-1][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],0
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],0
O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Branch1][/N][=N][/C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][O],0
Clc1ccc2nsnc2c1NC1=[NH+]CCN1,[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1],0
Brc1c(NC2=[NH+]CCN2)ccc2nccnc12,[Br][C][=C][Branch1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1],0
O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1,[O][=C][C][N][C][C][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][NH1+1][=C][Ring1][N][N][Ring1][#C],0
NC(=O)c1cn(Cc2c(F)cccc2F)nn1,[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C],0
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2],0
O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,[O][=C][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],0
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],0
C1=C/C(=C2\N=c3cnc4c(c3=N2)COCC4)NO1,[C][=C][/C][=Branch2][Ring1][=Branch1][=C][\N][=C][C][=N][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][O][C][C][Ring1][Branch2][N][O][Ring2][Ring1][C],0
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][S][Ring1][S][=Branch1][C][=O][=O],0
[NH3+][C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+1][C@@H1][C][C][C][C][N][Branch2][Ring2][Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][Cl][C][Ring2][Ring1][#Branch2],0
Oc1ncnc2[nH]ncc12,[O][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0
Nc1nc(/C(=C/CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=CCS[C@H]23)cs1,[N][C][=N][C][Branch2][Ring2][=Branch1][/C][=Branch1][Branch2][=C][/C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][=C][S][Ring2][Ring1][#Branch2],0
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],0
[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,[NH3+1][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],0
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,[O][=C][Branch2][Ring2][#Branch2][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I],0
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,[O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I],0
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],0
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],0
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],0
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[O][=C][Branch1][C][O-1][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2],0
[NH3+][C@@H]1CONC1=O,[NH3+1][C@@H1][C][O][N][C][Ring1][Branch1][=O],0
O=S(=O)([O-])O[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])OC[C@H]1O,[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch2][Ring1][P][O][C@@H1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][C@H1][Ring2][Ring1][=N][O],0
O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,[O][=C][Branch1][C][O-1][C@H1][/C][=Branch1][Ring2][=C][/C][O][O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][Ring1][O],0
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12CC3CC(CC(O)(C3)C1)C2,[N][#C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],0
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,[C][/C][=C][\N][C][=Branch1][C][=O][C@H1][C][S][S][C][C][/C][=C][/C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][P][=O],0
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,[C][/C][=C][Branch1][P][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0
C/[NH+]=C1/CN([O-])C(c2ccccc2)=c2cc(Cl)ccc2=N1,[C][/NH1+1][=C][/C][N][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],0
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],0
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O],0
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,[O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][O],0
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,[C][#C][C][C][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],0
C#CC[NH2+][C@@H]1CCc2ccccc21,[C][#C][C][NH2+1][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0
[H]/[NH+]=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=[NH+]/[H])cc2)cc1,[H][/NH1+1][=C][Branch1][C][\N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=NH1+1][/H][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],0
[H]/[NH+]=C(\N)C1=CC(=O)/C(=C\C=c2ccc(=C(N)[NH3+])cc2)C=C1,[H][/NH1+1][=C][Branch1][C][\N][C][=C][C][=Branch1][C][=O][/C][=Branch2][Ring1][C][=C][\C][=C][C][=C][C][=Branch1][=Branch1][=C][Branch1][C][N][NH3+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],0