smiles,selfies,target
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],0
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[C][N][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0
CN1CCC[C@H]1c1cccnc1,[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],1
CN1CC=C(c2ccccc2)CC1,[C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],0
CN(C)N/N=C1/N=CN=C1C(N)=O,[C][N][Branch1][C][C][N][/N][=C][/N][=C][N][=C][Ring1][Branch1][C][Branch1][C][N][=O],1
CCC1(CC)C(=O)NCC(C)C1=O,[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][#Branch2][=O],1
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],1
NCCn1ncc2cc(Cl)c(Cl)cc21,[N][C][C][N][N][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O],1
COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2,[C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][C][C][Ring2][Ring1][Branch1],1
CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][N][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],1
Cn1c(=O)c2nc[nH]c2n(C)c1=O,[C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],1
CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][C][=N][Ring1][N],0
Cc1ccc(CC2=CNC(NCCSCc3ccc(CN(C)C)o3)=NC2)cn1,[C][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][N][C][Branch2][Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2][=N][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][O],0
O=C(O)c1cc(=O)c2ccccc2[nH]1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],1
CNC1(c2ccccc2Cl)CCCCC1=O,[C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],1
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@H]1N1CCCC1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],1
CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][\O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],0
Cc1c[nH+][o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1[O-],[C][C][=C][NH1+1][=O+1][C][Branch2][Ring2][Ring2][C][Branch1][C][NH1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][N][N][=C][Ring2][Ring1][#Branch1][O-1],1
Cc1nccc2c1[nH]c1ccccc12,[C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,[C][C][NH1][C][=C][C][C][=Ring1][=Branch1][NH1][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=Ring1][#Branch2],1
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,[C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][C][C][C][Ring2][Ring1][C],1
CCC1(C)CC(=O)NC1=O,[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],1
CC[C@H](NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
CC[C@H](NC(=O)c1c(OCCNC(=O)[C@@H]2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0
S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][C][Ring1][O],1
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1],1
O=C1NC(=O)[C@@]2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)N1,[O][=C][N][C][=Branch1][C][=O][C@@][Branch2][Ring2][=Branch2][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N],0
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,[C][N][C][C][N][Branch2][Ring1][P][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][S][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],0
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,[C][N][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],1
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
CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1
CN1/C(=C(/O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][/O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],0
Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1,[C][C][=C][N][=C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1],0
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],1
COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch2][Ring1][C][C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C],1
Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1,[C][C][=C][C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1],0
CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,[C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1
O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,[C][N][=C][C][N][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],1
Nn1cnc2cc3ccccc3cc2c1=O,[N][N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],1
CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1],1
C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,[C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][N][O],1
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],1
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],1
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1],0
CC1CCCC1,[C][C][C][C][C][C][Ring1][Branch1],1
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[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][N][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],1
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],1
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.O=S(=O)(O)O,[C][N][C][C][C][C][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].[O][=S][=Branch1][C][=O][Branch1][C][O][O],1
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,[C][N][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],1
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],0
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C],1
CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O,[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],0
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][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
CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][Ring2][=Branch1][#Branch2][=O],0
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],0
Nc1nc(=S)c2[nH]cnc2[nH]1,[N][C][=N][C][=Branch1][C][=S][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],0
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1],1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][N][C][C][C][C][Ring1][Branch1],1
CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][C][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],1
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,[O][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][C][C][C][C][N][Ring1][=Branch1],1
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][S],1
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
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][Branch1][C][C][N][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
O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,[O][=C][Branch1][C][O][C][=C][/C][=Branch2][Ring1][=N][=N][\N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][Ring2][Ring1][Branch2][=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
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,[C][C][=Branch1][C][=O][S][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][C][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][#C],0
CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,[C][N][C@@H1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2],0
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][=Branch1][=C][Ring2][Ring1][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][Branch2][C],0
S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][O],1
O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][O],1
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][N][=Ring1][=C],0
COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][N][=C][Ring1][=Branch2][Ring1][N][O][C@@H1][Ring2][Ring1][C][C][O][C][=C][Ring2][Ring1][S],0
CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O,[C][C][O][C][Branch2][Branch1][Ring2][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][=N][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][C@][Ring1][P][Ring1][=N][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][Ring2][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Ring2][O],0
CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][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][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O],0
S=P(N1CC1)(N1CC1)N1CC1,[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[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][O][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][O][C][Branch1][C][O][C][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],1
NC(N)=NCC1COC2(CCCCC2)O1,[N][C][Branch1][C][N][=N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2],0
Nc1[nH]c(=O)ncc1F,[N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F],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
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C@H1][Branch1][C][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C],1
CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,[C][N][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],1
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],0
CC(COc1ccccc1)N(CCCl)Cc1ccccc1,[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0
Nc1ccc(N=Nc2ccccc2)c(N)n1,[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],0
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],0
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O].[Ca+2],1
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](N)[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][N][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],0
NS(=O)(=O)Cc1noc2ccccc12,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2],1
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,[C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],1
CN1CCN2c3ncccc3Cc3ccccc3C2C1,[C][N][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],1
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],0
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
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,[C][C][=N][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C],1
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],1
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,[C][C][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O],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
CN1CCN2c3ccccc3Cc3ccccc3C2C1,[C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],1
Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1,[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][S][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][O][Ring1][=Branch2][NH1][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][N],0
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C],0
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],0
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],[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].[Br-1],0
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1].[Br-1],1
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],1
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,[C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][C],0
O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,[O][=C][N][=C][NH1][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1],0
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[C][C][=Branch1][C][=O][N][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][=C][N][=C][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
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[O][=C][C][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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2],0
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],0
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,[C][C][C][Branch1][C][C][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][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][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],0
C=C1Cc2c(CCN(CCC)CCC)ccc(O)c2N1,[C][=C][C][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][S][N][Ring2][Ring1][Ring1],1
NNc1nncc2ccccc12,[N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0
NC(N)=NCCN1CCCCCCC1,[N][C][Branch1][C][N][=N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2],0
NC1CONC1=O,[N][C][C][O][N][C][Ring1][Branch1][=O],1
O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C],0
CC(C)N=c1cc2n(-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
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C],1
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],[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].[Br-1],0
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],0
O=c1[nH]cc(F)c(=O)[nH]1,[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2],0
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],0
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,[C][C@][C][C][C@@H1][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][=O],0
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-],[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].[Br-1],0
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC.O,[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C].[O],1
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],1
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],0
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,[O][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],1
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,[C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][N][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2],1
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1],1
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],0
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.[Cl],[C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S].[ClH0],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]4N(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][N][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[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1,[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],0
CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,[C][C][C][Branch1][C][C][C][Branch1][C][N][C][=N][C][Branch2][O][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=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@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][Branch2][=O][C@@H1][Branch1][C][C][C][C][C][S][Ring2][#Branch1][=C],0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O],0
O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0
O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1.[Cl-].[H+],[O][=C][C][S][C][Branch2][Ring2][=Branch1][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2][N][Ring2][Ring1][N].[Cl-1].[H+1],1
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[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][N][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],1
O=c1cc[nH]nc1,[O][=C][C][=C][NH1][N][=C][Ring1][=Branch1],1
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P],0
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,[C][C][/C][=Branch1][P][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],0
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],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
NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[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][=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],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],1
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],1
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1],0
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,[C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N],1
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1
CCC1(c2ccccc2)C(=O)NCNC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O],1
OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1,[O][C][C][N][C][C][N][Branch2][Ring1][N][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],1
OCCC1CCN(CC/C=C2\c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,[O][C][C][C][C][C][N][Branch2][Ring2][=Branch1][C][C][/C][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N],1
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],0
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],0
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=N][S][Ring1][=Branch2][=Branch1][C][=O][=O],0
OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,[O][C][C@H1][O][C@@H1][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][C][=N][C][C@H1][Ring1][#Branch1][O][C][C@@H1][Ring1][S][O],1
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],0
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C],1
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1],0
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,[C][C][Branch1][C][C][Branch1][C][C][N][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
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S],0
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],0
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C],0
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+],[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1].[Na+1],0
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],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)C3COC(=O)[C@@H]32)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][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],0
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,[C][N][C][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][Branch1],1
O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1
FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2.O=C(O)CCC(=O)O,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][C][C][N][C][C][N][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][N].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O],1
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S],0
Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[N][C][C][N],0
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O],0
O=c1ncnc2[nH][nH]cc1-2,[O][=C][N][=C][N][=C][NH1][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1],0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,[C][O][/N][=C][Branch2][Branch1][C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],1
CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][O][Ring2][Ring1][C],0
CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,[C][N][Branch1][C][C][C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],1
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,[O][=S][=Branch1][C][=O][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C],1
CN(C)Cc1ccc(CSCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][S][C][C][N][C][NH1][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N+1][=Branch1][C][=O][O-1][O][Ring2][Ring1][=Branch2],1
CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,[C][N][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][N][=C][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][O][Ring2][Ring1][Ring2],1
CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,[C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1],1
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I,[N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S][I],1
CN(C)c1cc(-c2nc(N)n[nH]2)ccn1,[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][N][=N][NH1][Ring1][=Branch1][=C][C][=N][Ring1][N],0
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.O,[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O].[O],1
CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][Ring2][Ring1][=Branch1],1
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S],1
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],1
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=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][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],1
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O],1
CN(C)[C@@H]1C(=O)/C(=C(/O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=C][=C][Branch1][C][/O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2],1
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,[C][C][N][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O],1