zpn/clintox · Datasets at Hugging Face

smiles stringlengths 2 323	selfies stringlengths 4 1.08k	target int64 0 1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O]	1
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF	[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][S][C][F]	0
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Cl]	0
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	[C][=C][C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C]	0
CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC	[C][C][C@@H1][/C][=C][Branch1][C][/C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@H1][Branch1][C][Cl][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C]	0
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12	[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Ring2][S][C@@H1][C][NH2+1][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]	0
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Branch1][S][C@@H1][C][NH2+1][C@H1][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1]	0
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1	[N][C][=N][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][NH1][Ring1][P]	0
CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21	[C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O]	0
O=C1CCO1	[O][=C][C][C][O][Ring1][Ring2]	0
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	[C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O]	0
Nc1cc(-c2ccncc2)c[nH]c1=O	[N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O]	0
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1	[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1]	0
C1C[NH2+]CCN1	[C][C][NH2+1][C][C][N][Ring1][=Branch1]	0
CCN(CC)C(=O)N1CC[NH+](C)CC1	[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1]	0
O=P1(NCCCl)OCCCN1CCCl	[O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl]	1
O=P1(N(CCCl)CCCl)NCCCO1	[O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][C][C][O][Ring1][=N]	1
O=C([O-])CN1CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	[O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O]	0
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	[C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2]	0
Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2	[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C]	0
C[NH+]1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1	[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]	0
c1ccc(CC2=[NH+]CCN2)cc1	[C][=C][C][=C][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][Ring1][N]	0
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][C][C][=NH1+1][C][C][N][Ring1][Branch1]	0
[NH3+][C@@H]1CC1c1ccccc1	[NH3+1][C@@H1][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]	0
CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+]	[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][NH3+1]	0
O=C1c2ccccc2C(=O)C1c1ccccc1	[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]	0
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]	0
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-]	[O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]	0
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	[O][=C][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][N][Ring2][Ring1][C]	0
Clc1ccccc1C[NH+]1CCc2sccc2C1	[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]	0
COC(=O)[C@H](c1ccccc1Cl)[NH+]1CCc2sccc2C1	[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]	0
Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1	[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][NH2+1][C][C][Ring1][=Branch1]	0
C[NH+]1CCC(=C2c3ccccc3CCc3cccnc32)CC1	[C][NH1+1][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]	0
Nc1nc2ccc(OC(F)(F)F)cc2s1	[N][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C]	0
CCOc1ccc2nc(S(N)(=O)=O)sc2c1	[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]	0
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O]	1
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O	[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O]	0
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S]	0
O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1	[O][=S][Branch1][C][O-1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][S][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]	0
Oc1ccc(CCCC[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1	[O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]	0
COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C]	0
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1	[N][C][=N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][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][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]	0
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1	[N][C][=N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]	1
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	[O][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][NH1+1][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N]	0
C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	[C][N+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][C][Ring1][S]	0
O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21	[O][=C][C][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O-1][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]	0
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][N][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][N][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]	1
[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	[NH3+1][C@@H1][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][N]	0
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][N]	0
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][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
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][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
O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O	[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O]	0
CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]	0
[NH3+]CCc1cc[nH]n1	[NH3+1][C][C][C][C][=C][NH1][N][=Ring1][Branch1]	0
Cc1cn[nH]c1	[C][C][C][=N][NH1][C][=Ring1][Branch1]	0
O=C1OC2(c3cc([131I])c([O-])c([131I])c3Oc3c2cc([131I])c([O-])c3[131I])c2c(Cl)c(Cl)c(Cl)c(Cl)c21	[O][=C][O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][131I][=C][Branch1][C][O-1][C][Branch1][C][131I][=C][Ring1][=Branch2][O][C][=C][Ring1][=N][C][=C][Branch1][C][131I][C][Branch1][C][O-1][=C][Ring1][Branch2][131I][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring2][Ring1][S]	0
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21	[O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]	0
ClCC1CO1	[Cl][C][C][C][O][Ring1][Ring1]	0
C[C@@H]1O[C@@H]1P(=O)([O-])[O-]	[C][C@@H1][O][C@@H1][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]	0
NC(CCSCc1csc([NH+]=C(N)N)n1)=NS(N)(=O)=O	[N][C][Branch2][Ring1][Ring2][C][C][S][C][C][=C][S][C][Branch1][#Branch1][NH1+1][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=N][S][Branch1][C][N][=Branch1][C][=O][=O]	0
CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1	[C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][NH2+1][C][C][S][C][C][=C][S][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=N][Ring1][=Branch2]	0
Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1	[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C]	0
Clc1cccc(Cl)c1NC1=[NH+]CCN1	[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=NH1+1][C][C][N][Ring1][Branch1]	0
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F	[N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][F]	0
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	[N][C][C][=C][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C]	0
Nc1[nH]c(=O)ncc1F	[N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F]	0
Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1	[N][C][C][=C][N][Branch1][P][C][C@@H1][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Branch1][C][=O][N][=Ring1][P]	0
[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O	[NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]	0
[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O	[NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]	0
NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O	[N][C][=Branch1][C][=O][N][/C][=C][\N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][NH1+1][=C][Branch1][C][N][N][Ring1][Branch2][N][C][Ring2][Ring2][#Branch2][=O]	0
NC(=O)N/C=C1/NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O	[N][C][=Branch1][C][=O][N][/C][=C][/N][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C@H1][C][C][NH1+1][=C][Branch1][C][N][N][Ring1][#Branch1][N][C][Ring2][Ring2][=Branch2][=O]	0
NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N	[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N]	0
NC(=O)c1cnccn1	[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1]	0
C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	[C][/C][=C][/C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]	0
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]	0
O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O	[O][=S][=Branch1][C][=O][Branch2][#Branch2][Branch1][O][C][C@H1][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@][Branch1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][O][C@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Ring2][Branch1][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][O][Al][Branch1][C][O][O]	0
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	[O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]	0
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O	[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O]	0
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O	[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O]	1
O1[As]2O[As]1O2	[O][As][O][As][Ring1][Ring2][O][Ring1][Ring2]	0
CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1	[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][O][C][P@@][=Branch1][C][=O][O][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][=C]	1
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1	[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C]	0
COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12	[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2]	0
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][NH1+1][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch2][O][C]	0
COc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(CC(C3)C1)C2	[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]	0
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]	0
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1	[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]	0
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]	0
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]	0
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2	[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]	0
COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1	[C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][O][/C][=C][/C][=C][C][C][C][=C][Ring1][=Branch1][C][Ring1][#C]	1
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C]	0
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	[C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]	0
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	[C][O][C][=C][C][Branch2][Branch1][S][C@@H1][C][=C][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@@H1][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C@H1][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][Ring1][=Branch1][O][C][O][Ring2][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O]	0
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCOc2ccc(F)cc2)CC1OC	[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C]	0
COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	[C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][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][Ring2][Ring1][O][=Ring1][=N]	0
COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC	[C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C]	0
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]	1
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P]	0
CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]	[C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][#Branch2][#Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch2][#Branch2][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring2][Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring2][Ring2][P][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]	0

COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O]

1

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF

[C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][S][C][F]

0

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl

[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Cl]

0

C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

[C][=C][C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C]

0

CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

[C][C][C@@H1][/C][=C][Branch1][C][/C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@H1][Branch1][C][Cl][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C]

0

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12

[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Ring2][S][C@@H1][C][NH2+1][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]

0

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12

[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Branch1][S][C@@H1][C][NH2+1][C@H1][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1]

0

Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1

[N][C][=N][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][NH1][Ring1][P]

0

CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21

[C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O]

0

O=C1CCO1

[O][=C][C][C][O][Ring1][Ring2]

0

CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

[C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O]

0

Nc1cc(-c2ccncc2)c[nH]c1=O

[N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O]

0

Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1

[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1]

0

C1C[NH2+]CCN1

[C][C][NH2+1][C][C][N][Ring1][=Branch1]

0

CCN(CC)C(=O)N1CC[NH+](C)CC1

[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1]

0

O=P1(NCCCl)OCCCN1CCCl

[O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl]

1

O=P1(N(CCCl)CCCl)NCCCO1

[O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][C][C][O][Ring1][=N]

1

O=C([O-])CN1CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1

[O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][O]

0

CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1

[C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2]

0

Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2

[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C]

0

C[NH+]1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1

[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]

0

c1ccc(CC2=[NH+]CCN2)cc1

[C][=C][C][=C][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][Ring1][N]

0

Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1

[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][C][C][=NH1+1][C][C][N][Ring1][Branch1]

0

[NH3+][C@@H]1CC1c1ccccc1

[NH3+1][C@@H1][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]

0

CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+]

[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][NH3+1]

0

O=C1c2ccccc2C(=O)C1c1ccccc1

[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]

0

COc1ccc(C2C(=O)c3ccccc3C2=O)cc1

[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]

0

O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-]

[O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

0

O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1

[O][=C][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][N][Ring2][Ring1][C]

0

Clc1ccccc1C[NH+]1CCc2sccc2C1

[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]

0

COC(=O)[C@H](c1ccccc1Cl)[NH+]1CCc2sccc2C1

[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]

0

Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1

[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][NH2+1][C][C][Ring1][=Branch1]

0

C[NH+]1CCC(=C2c3ccccc3CCc3cccnc32)CC1

[C][NH1+1][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]

0

Nc1nc2ccc(OC(F)(F)F)cc2s1

[N][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C]

0

CCOc1ccc2nc(S(N)(=O)=O)sc2c1

[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]

0

Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O]

1

Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O]

0

Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1

[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S]

0

O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1

[O][=S][Branch1][C][O-1][C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][S][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]

0

Oc1ccc(CCCC[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1

[O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]

0

COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C]

0

Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1

[N][C][=N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][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][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]

0

Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1

[N][C][=N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]

1

O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5

[O][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][NH1+1][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N]

0

C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5

[C][N+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][C][Ring1][S]

0

O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21

[O][=C][C][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O-1][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]

0

O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21

[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][N][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][N][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]

1

[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12

[NH3+1][C@@H1][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][N]

0

C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12

[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][N]

0

Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1

[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][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

Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1

[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][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

O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O

[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O]

0

CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1

[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N]

0

[NH3+]CCc1cc[nH]n1

[NH3+1][C][C][C][C][=C][NH1][N][=Ring1][Branch1]

0

Cc1cn[nH]c1

[C][C][C][=N][NH1][C][=Ring1][Branch1]

0

O=C1OC2(c3cc([131I])c([O-])c([131I])c3Oc3c2cc([131I])c([O-])c3[131I])c2c(Cl)c(Cl)c(Cl)c(Cl)c21

[O][=C][O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][131I][=C][Branch1][C][O-1][C][Branch1][C][131I][=C][Ring1][=Branch2][O][C][=C][Ring1][=N][C][=C][Branch1][C][131I][C][Branch1][C][O-1][=C][Ring1][Branch2][131I][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring2][Ring1][S]

0

O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21

[O][=C][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]

0

ClCC1CO1

[Cl][C][C][C][O][Ring1][Ring1]

0

C[C@@H]1O[C@@H]1P(=O)([O-])[O-]

[C][C@@H1][O][C@@H1][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

0

NC(CCSCc1csc([NH+]=C(N)N)n1)=NS(N)(=O)=O

[N][C][Branch2][Ring1][Ring2][C][C][S][C][C][=C][S][C][Branch1][#Branch1][NH1+1][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=N][S][Branch1][C][N][=Branch1][C][=O][=O]

0

CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1

[C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][NH2+1][C][C][S][C][C][=C][S][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=N][Ring1][=Branch2]

0

Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1

[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][=NH1+1][C][C][N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C]

0

Clc1cccc(Cl)c1NC1=[NH+]CCN1

[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=NH1+1][C][C][N][Ring1][Branch1]

0

Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F

[N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][F]

0

Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1

[N][C][C][=C][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C]

0

Nc1[nH]c(=O)ncc1F

[N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F]

0

Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1

[N][C][C][=C][N][Branch1][P][C][C@@H1][Branch1][Ring1][C][O][O][C][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Branch1][C][=O][N][=Ring1][P]

0

[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O

[NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]

0

[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O

[NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][NH3+1][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][O][C@@H1][Ring2][Ring1][N][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]

0

NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O

[N][C][=Branch1][C][=O][N][/C][=C][\N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][NH1+1][=C][Branch1][C][N][N][Ring1][Branch2][N][C][Ring2][Ring2][#Branch2][=O]

0

NC(=O)N/C=C1/NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O

[N][C][=Branch1][C][=O][N][/C][=C][/N][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][NH3+1][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C@H1][C][C][NH1+1][=C][Branch1][C][N][N][Ring1][#Branch1][N][C][Ring2][Ring2][=Branch2][=O]

0

NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N

[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N]

0

NC(=O)c1cnccn1

[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1]

0

C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1

[C][/C][=C][/C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]

0

CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1

[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]

0

O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O

[O][=S][=Branch1][C][=O][Branch2][#Branch2][Branch1][O][C][C@H1][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@][Branch1][S][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][O][C@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Branch1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][C@@H1][Ring2][Branch1][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][Al][Branch1][C][O][O][O][Al][Branch1][C][O][O]

0

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

[O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

0

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O]

0

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O]

1

O1[As]2O[As]1O2

[O][As][O][As][Ring1][Ring2][O][Ring1][Ring2]

0

CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1

[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][O][C][P@@][=Branch1][C][=O][O][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][=C]

1

CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1

[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C]

0

COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12

[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2]

0

COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC

[C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][NH1+1][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch2][O][C]

0

COc1ccc(-c2ccc3cc(C(=O)[O-])ccc3c2)cc1C12CC3CC(CC(C3)C1)C2

[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]

0

COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1

[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]

0

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1

[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]

0

COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC

[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]

0

COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC

[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]

0

COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2

[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2]

0

COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1

[C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][O][/C][=C][/C][=C][C][C][C][=C][Ring1][=Branch1][C][Ring1][#C]

1

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C]

0

COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

[C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]

0

COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

[C][O][C][=C][C][Branch2][Branch1][S][C@@H1][C][=C][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@@H1][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C@H1][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][Ring1][=Branch1][O][C][O][Ring2][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O]

0

COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCOc2ccc(F)cc2)CC1OC

[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C]

0

COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12

[C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][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][Ring2][Ring1][O][=Ring1][=N]

0

COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC

[C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C]

0

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1

[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]

1

COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1

[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P]

0

CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]

[C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][#Branch2][#Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch2][#Branch2][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring2][Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring2][Ring2][P][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

0