clintox_valid.csv

smiles,selfies,target
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][O],0
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],0
CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O],0
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],0
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[C][S][C][C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],0
CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1,[C][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],1
CC(C)Cn1cnc2c(N)nc3ccccc3c21,[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][Ring1][=C],0
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)C[NH+]1CC2,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][NH1+1][Ring1][O][C][C][Ring2][Ring1][Ring1],0
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1,[C][C][Branch1][C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O],0
CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][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][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12,[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][Branch1][C][Br][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][=Branch1][C][C@H1][Ring1][=N][NH1+1][Branch1][C][C][C][Ring2][Ring1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][Ring2][Ring1][#C],0
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][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][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],0
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2],1
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],0
CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1,[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],0
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],[C][C][Branch1][C][C][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1],0
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1],0
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0
CC(C)[NH2+]CCCC1(C(N)=O)c2ccccc2-c2ccccc21,[C][C][Branch1][C][C][NH2+1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
CC(C)[NH2+]CC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,[C][C][Branch1][C][C][NH2+1][C][C][C][C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][Ring1][#C],0
CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],0
CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1,[C][C][Branch1][C][C][C@@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][O][C@][Ring1][=Branch1][Branch1][C][O][C][F][C][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][O],1
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,[C][C][Branch1][C][C][/N][=C][\C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0
CC(C)(C(=O)c1cccnc1)c1cccnc1,[C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],0
CC(C)(C(=O)[O-])c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],0
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[NH+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],0
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],0
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][O][C][C][O],0
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],0
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,[C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],0
CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCC(=O)N2,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1],0
CC(C)(C)[NH2+]CC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2],0
CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],0
CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O],0
CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1,[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],0
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],1
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],[C][C][Branch1][C][C][Branch2][Branch1][Branch2][O][/N][=C][Branch2][Ring2][Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][O][C][=C][C][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Ring1][S][=N][C][=C][Ring2][Ring1][Ring2][Ring2][Ring2][Ring1],1
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1,[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring2],0
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,[C][C][#C][C][N][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C],0
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])C[C@H]2C[C@H]1O,[C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O-1][C][C@H1][Ring1][N][C][C@H1][Ring1][#C][O],0
C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21,[C][NH2+1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,[C][NH2+1][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],0
C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,[C][NH2+1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],0
C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,[C][NH2+1][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0
C[NH2+][C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,[C][NH2+1][C@@H1][C][C][C][NH1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Ring1][N][C][Ring1][S],0
C[NH+]1CCN2c3ncccc3Cc3ccccc3C2C1,[C][NH1+1][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],0
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C\CCN1CC[NH+](C)CC1)c1ccccc1S2,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][#C][=C][\C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1],0
C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1,[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0
C[NH+]1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,[C][NH1+1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],0
C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,[C][NH1+1][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2],0
C[NH+]1CCCC(CC2c3ccccc3Sc3ccccc32)C1,[C][NH1+1][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1],0
C[NH+]1CCC[C@H]1c1cccnc1,[C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0
C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,[C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][P],0
C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,[C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][N],0
C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1,[C][NH1+1][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],0
C[NH+]1CCC(=C2c3ccccc3CCn3c(C=O)c[nH+]c32)CC1,[C][NH1+1][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][Ring1][C][=O][=C][NH1+1][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0
C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)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][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,[C][NH1+1][C][C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0
C[NH+]1CCC(CN2c3ccccc3Sc3ccccc32)C1,[C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2],0
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][NH1+1][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N],0
C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,[C][NH1+1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C],0
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][S],0
C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,[C][NH1+1][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring1],0
C[NH+]1[C@@H]2CC[C@@H]1CC(OC(c1ccccc1)c1ccccc1)C2,[C][NH1+1][C@@H1][C][C][C@@H1][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],0
C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12,[C][NH1+1][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],0
C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,[C][NH1+1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1],0
C[NH+](C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,[C][NH1+1][Branch1][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1],0
C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,[C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0
C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C],0
C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][#C][Ring1][N],0
C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,[C][NH1+1][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][N][C][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][S][Ring1][=N],0
C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,[C][NH1+1][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],0
C[NH+](C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)[O-])cc21,[C][NH1+1][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],0
C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,[C][=C][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O-1][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][Ring2][Ring1][Branch1],0
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,[C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],0
C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,[C][N+1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],0
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,[C][N+1][Branch1][S][C][C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][S],0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Ring2][#Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],0
COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N+1][Branch1][C][C][Branch2][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][=Branch1][=Branch1],0
COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Branch2][Ring1][C][C@@H1][C][=C][Branch1][P][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][N+1][Ring1][S][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring1][P][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][=Branch1][=Branch1][O][C],0
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,[C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1],0
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,[C][N+1][Branch1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring2][Ring1][=Branch1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1],0
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,[C][N+1][Branch1][C][C][Branch2][Ring1][P][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][C][C@@][Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O],1
C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CCC[C@@H]2C,[C][=C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][=C][C][C][C@@H1][Ring1][Branch2][C],0
C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1,[C][C@H1][C][NH1+1][Branch2][Ring1][=Branch2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO,[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][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O],0
CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,[C][C][Branch1][C][C][=C][C][NH1+1][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C@@H1][Ring1][N][C],0
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],[C][C@H1][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],0
C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,[C][NH2+1][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][Branch1][C][N][=NH2+1][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O],0
C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-],[C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1],0
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1,[C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],0
C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)[NH2+]CCOc1ccccc1OCC(F)(F)F,[C][C@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][Branch1][Branch1][C][C][C][O][C][C][Ring1][=C][NH2+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],0
C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,[C][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
C[C@@H](O[C@H]1OCC[NH+](Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,[C][C@@H1][Branch2][Ring2][C][O][C@H1][O][C][C][NH1+1][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],0
C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,[C][C@@H1][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],0
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH2+]C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,[C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][C][NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O],0
C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,[C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O],0
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC/[NH+]=C/N)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][Branch1][#Branch1][S][C][C][/NH1+1][=C][/N][C][C@H1][Ring1][P][Ring1][=C],0
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[C][S][C][C][C@H1][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],0
CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]([NH3+])Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O,[C][C][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][S][S][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][N][C][Ring2][=Branch1][=Branch2][=O],0
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O],0
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C,[C][C@H1][Branch1][#C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][/C][=Branch1][P][=C][/C][=C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],0
C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2[NH3+],[C][C@@][C][C][C][C][C][C@@H1][Branch1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C][C@@H1][Ring1][S][NH3+1],0
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,[C][C@][C][C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][C][Branch1][C][O][C][C][#N],0
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1],0
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,[C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][Ring1][S],0
C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C@@H1][C@@H1][C][C@@H1][Ring1][Ring1][C@@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@@][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring1][S][Ring2][Ring1][#Branch2],0
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,[C][=C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2],0
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][Branch2],0
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
C[C@]12C/C(=C/[O-])C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,[C][C@][C][/C][=Branch1][Ring1][=C][/O-1][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch2][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O],0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C],0
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Branch2][C][C][C@@][O][C@@H1][Ring1][Ring1][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][C@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O],0
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][N][C@H1][Ring1][S][C][C][C@@][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C],0
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5,[C][O][C@][C][C][C@@][Branch2][Ring1][Ring2][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring2][Ring1][Ring2][Branch1][N][C][C][NH1+1][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#C][O][Ring1][N],0
C[C@@H]1O[C@@]2(CS1)C[NH+]1CCC2CC1,[C][C@@H1][O][C@@][Branch1][Branch1][C][S][Ring1][Branch1][C][NH1+1][C][C][C][Ring1][Branch2][C][C][Ring1][=Branch1],0
C[C@@H]1CCN(C(=O)[C@H](CCC[NH+]=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)[O-])C1,[C][C@@H1][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][C],0
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,[C][O][C@H1][O][C@@H1][O][C@@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#C][C][C@@][Ring1][#C][Ring1][=Branch2][O][O][Ring1][#C],0
C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[NH+]3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,[C][=C][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][NH1+1][Ring1][=Branch1][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][P][O],0
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,[C][O][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],0
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,[C][NH2+1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][NH2+1][C][C@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O],0
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,[C][=C][C][C@@H1][C][C][C@@][C][C@H1][O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@H1][O][C@H1][Branch1][S][C][C][C@@H1][Ring1][=Branch1][O][C@H1][Ring1][O][C@H1][Ring1][=C][O][Ring1][P][C][C][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][C][C@H1][Branch1][C][O][C][N][O][C@H1][Ring1][N][C][C@H1][O][C@@H1][Branch1][O][C][C][C@@H1][Ring2][Ring2][=N][O][Ring2][Ring2][N][C][C@@H1][Branch1][C][C][C][Ring1][O][=C],1
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,[C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O],0
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)[O-],[C][C@@H1][C][/C][=C][/C][=C][/C][=C][/C][=C][/C@H1][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C@H1][O][C@@H1][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],0
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1,[C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][C][O][C@H1][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][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N],0
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O,[C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][NH2+1][C@H1][C][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],0
CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC(O)C(C(=O)[O-])C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O,[C][C][/C][=C][/C][=C][/C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][C][C][Ring2][Branch1][#C][O],0
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-],[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C@@H1][Ring1][=Branch2][O][C][C][O][C][Branch1][C][O][Branch2][=Branch1][Ring1][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Ring2][Ring2][#C][C][=Branch1][C][=O][O-1],0
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)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][S][S][C@@H1][C][NH2+1][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][P][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O],0
C[C@@H](CN1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1,[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][NH1+1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],0
C[C@H](OC(=O)c1ccccc1)C1=CCC23OCC[NH+](C)CC12C[C@@H](O)C12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4,[C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][O][Ring1][Branch2][C][C@@H1][Branch1][C][O][C][O][C@@][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@H1][Branch1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1][Ring1][N][C][Ring1][O],0
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,[C][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C@][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][N][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][N][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][O][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],0
C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1,[C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][N][C][NH1][C][Branch1][C][N][=N][C][=Branch1][C][=O][C][=Ring1][Branch2][N][Ring1][N],0
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=C2c3cccc4[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][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0