ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
11942 | O=c1oc2ccccc2cc1-c1nnc(-c2ccccc2O)o1 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][Ring1][N] | O=c1oc2ccccc2cc13.c14ccccc1O.c13nnc4o1 |
11944 | CCc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S(=O)(=O)n2cnc3ccccc32)cc1.CC4 |
11946 | COC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | C2(=O)C1=C(C)NC(=O)NC15.c15cccc3c14.CO2.O3C.O4C |
11947 | COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OC)cc1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C] | C2(=O)C1=C(C)NC(=O)NC16.c16cc3c4cc15.CO2.O3C.O4C.O5C |
11949 | CCC(=O)Nc1nnc(-c2ccc(F)cc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c15ccc(F)cc1.c14nnc5s1.CCC3=O.N34 |
11950 | CC(=O)Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][=N] | c15ccc(Cl)c(Cl)c1.c14nnc5s1.CC3=O.N34 |
11951 | O=C(Nc1nnc(Cc2ccc(F)cc2)s1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c17ccc(F)cc1.c14nnc6s1.c15cccs1.O=C35.N34.C67 |
11952 | O=C(Cc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c17ccc(F)cc1.c16ccccc1.c14nnc5s1.O=C3C6.N34.C57 |
11953 | O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CC3S(=O)(=O)c1ccccc1.c12ccccc1.c13ccco1 |
11954 | COc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl | [C][O][C][=C][C][=C][Branch1][P][N][N][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][Cl] | n15nc2ccc(N)cc2n1.c14ccc5cc1Cl.CO4 |
11956 | CC1=C(C(=O)OCC(F)(F)F)C(c2ccccc2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccccc1.C4C(F)(F)F.O34 |
11958 | O=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc6cc1.c16nnc7o1.c17ccccc1.N14CCOCC1.O=C45 |
11959 | CC1=C(C(=O)OCC2CCCO2)C(c2cccc(O)c2)NC(=O)N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c16cccc(O)c1.C15CCCO1.O34.C45 |
11960 | CC1CCCN(C(=O)Cn2nnc(-c3ccccc3F)n2)C1 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][C][Ring2][Ring1][Branch1] | CC1CCCN4C1.c16ccccc1F.n15nnc6n1.C4(=O)C5 |
11961 | CC1(C)Cc2ccccc2CN1C(=O)c1ccccc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)Cc2ccccc2CN13.c14ccccc1.C34=O |
11962 | Cc1cccc(C)c1NC(=O)c1c(-c2ccccc2)noc1C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | Cc1cccc(C)c14.c15c6noc1C.c16ccccc1.C35=O.N34 |
11963 | CCN(CC)C(=O)c1c(-c2ccccc2)noc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c16c7noc1C.c17ccccc1.N345.C36=O.CC4.C5C |
11965 | CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][C][=Ring2][Ring1][Ring1][Ring1][#C] | c16sc(C)c2c(=O)n7c(C)nc12.c18ccccc1.C46=O.CC5.O45.C78 |
11966 | Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CC1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1onc6c15.c16ccccc1Cl.C35=O.C14CC1.N34 |
11967 | COc1ccc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc6c7c1.c18c9noc1C.c19ccccc1.C48=O.CO5.O6C.N47 |
11968 | Cc1sc2c(=O)n(-c3ccccc3)cnc2c1C(N)=O | [C][C][S][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][=N][C][=Ring1][S][C][Branch1][C][N][=O] | Cc1sc2c(=O)n5cnc2c14.c15ccccc1.C4(N)=O |
11969 | Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1onc7c15.c17ccccc1.c16ccccc1.C35=O.N34.C46 |
11971 | O=C1NCC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 | [O][=C][N][C][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | O=C1NCC2=C1C3Nc1ccccc1N2.c13ccc(O)cc1 |
11975 | O=C(Nc1nnc(-c2ccccc2)s1)c1cccs1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c14nnc6s1.c16ccccc1.c15cccs1.O=C35.N34 |
11976 | N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccc(Cl)cc1.c15ccco1.N34.C35 |
11979 | N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCC2 | [N][#C][C][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][=C][C][C][C][Ring1][Branch1] | N#Cc1c(N)c3n2c1CCC2.c14ccccc1.C34=O |
11980 | CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCCC2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][P] | c15sc2c(c17)CCCC2.c16ccccc1C.CC3=O.C47=O.N35.N46 |
11982 | O=c1c(Br)cccc(Br)c1O | [O][=C][C][Branch1][C][Br][=C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O] | O=c1c(Br)cccc(Br)c1O |
11983 | Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C | [C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][S][C] | Cc1nc5sc1C.c16ccc(Cl)cc1.C34=O.N35.N46 |
11984 | CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=N][C][Ring1][N][=O] | N13CC2(C)CN4CC(C)(C1)C2=O.CC3=O.C4(C)=O |
11989 | CCOC(=O)c1ccc(CSc2nncn2N)o1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][O][Ring1][=N] | c16ccc7o1.c18nncn1N.C36=O.CC4.O34.C57.S58 |
11990 | COC(=O)c1ccc(CSc2nncn2N)o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][O][Ring1][=N] | c15ccc6o1.c17nncn1N.C35=O.CO3.C46.S47 |
11991 | COC(=O)c1ccc(CSc2nnc(C)n2N)o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][O][Ring1][=C] | c17nnc(C)n1N.c15ccc6o1.C35=O.CO3.C46.S47 |
11993 | COc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc4cc1.c13ccc7cc1.CO3.C57.N56.O4C |
11994 | O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c16ccc5cc1.N13CCOCC1.O=C36.N45 |
11995 | CC1=C(C(=O)OCc2ccco2)C(c2ccc(F)cc2)NC(=O)N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c16ccc(F)cc1.c15ccco1.O34.C45 |
11996 | CC1(C)C(=O)OC(C(=O)c2ccccc2)C(C)(C)C1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C][=O] | CC1(C)C(=O)OC3C(C)(C)C1=O.c14ccccc1.C34=O |
11997 | COC(=O)Sc1nnc(-c2ccc(Br)cc2)o1 | [C][O][C][=Branch1][C][=O][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N] | c15ccc(Br)cc1.c14nnc5o1.C3(=O)S4.CO3 |
11998 | CSc1nnc(-c2ccc(Br)cc2)o1 | [C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N] | c14ccc(Br)cc1.c13nnc4o1.CS3 |
11999 | Cc1nc(S(=O)(=O)c2ccccc2)c(N(C)C)o1 | [C][C][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][Ring1][P] | Cc1nc(S(=O)(=O)c2ccccc2)c3o1.N3(C)C |
12000 | CCOC(=O)c1csc(NC(=O)Nc2ccc(C)cc2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S] | c18ccc(C)cc1.c19csc7n1.C39=O.C45=O.CC6.O36.N47.N58 |
12001 | CC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2c(=O)c6c(C)oc2c1.c16ccc(F)cc1.CC4=O.O45 |
12002 | Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc(C)nc5n1.c14ccccc1.S5CN3.C34=O |
12004 | Nc1ccc(C(=O)Nc2ccc(-c3nc4cc(N)ccc4o3)cc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c18nc2cc(N)ccc2o1.Nc1ccc7cc1.c16ccc8cc1.C57=O.N56 |
12005 | COc1ccc(S(=O)(=O)Nc2cccnc2)c2ccccc12 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c13ccc(S4(=O)=O)c2ccccc12.c15cccnc1.CO3.N45 |
12006 | CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S] | c16nc2ncccc2o1.c15ccc(Cl)c6c1.CC4=O.N45 |
12007 | COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c13ccc4c(S6(=O)=O)c1.c17ccccc1.CO3.O4C.N56.C57 |
12008 | COc1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13ccc4c(S6(=O)=O)c1.c17ccccc1.C5C7.CO3.O4C.N56 |
12009 | COc1ccc(OC)c(S(=O)(=O)NC(C)c2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13ccc4c(S6(=O)=O)c1.c17ccccc1.C57C.CO3.O4C.N56 |
12010 | Cc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccc(Br)cc1S2(=O)=O.c13cccnc1.N23 |
12011 | Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccn1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ccc(Br)cc1S2(=O)=O.c13ccccn1.N23 |
12012 | CCOc1ccc(S(=O)(=O)NCc2ccco2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | c14ccc(S6(=O)=O)cc1.c17ccco1.CC3.O34.N56.C57 |
12013 | CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(S7(=O)=O)cc1.c18ccc2c(c1)OCO2.CC4.O45.N67.C68 |
12014 | COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C | [C][O][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] | c13ccc(S4(=O)=O)cc1C.c15ccccn1.CO3.N45 |
12015 | COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][C] | c13ccc(S5(=O)=O)cc1C.c16cccnc1.CO3.N45.C46 |
12016 | CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(S6(=O)=O)cc1.c17cccnc1.CC3.O34.N56.C57 |
12017 | COc1cc(S(=O)(=O)NCc2ccco2)ccc1Cl | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][Cl] | c13cc(S5(=O)=O)ccc1Cl.c16ccco1.CO3.N45.C46 |
12018 | COc1cc(-c2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][=C][Ring2][Ring1][C][N][C][Branch1][C][C][=O] | c15cc9ccc18.c19ccc7c6c1.C3(C)=O.C4(C)=O.CO5.N37.O6C.N48 |
12019 | OCc1nc2ccccc2n1CCOc1ccccc1 | [O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2n15.c14ccccc1.C5C3.OC6.O34 |
12021 | CC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=C][Ring1][P] | c16nc2ccccc2c(=O)o1.c15ccc6cc1.CC4=O.O45 |
12023 | COc1ccc(CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16c[nH]c(=O)[nH]c1=O.C7C3=O.CO4.N36.O5C |
12025 | CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c16ccc5c(F)c1.N15CCN4CC1.c17ccccc1F.CC6=O.C47=O |
12028 | COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c18csc6n1.C17CCCO1.C47=O.CO5.N46 |
12029 | O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c17ccccc1Cl.c14ncc6s1.C15CCCO1.O=C35.N34.C67 |
12030 | CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccnc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)C1=C(C)N=C(C)C6C17.c17cccnc1.C36=O.CC4.O24.O35.C5C |
12031 | CN1CCc2c(n(-c3ccccc3)c3ccccc23)C1=O | [C][N][C][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | CN1CCc2c(n4c3ccccc23)C1=O.c14ccccc1 |
12032 | CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1cccc6c1.c15cccc4c1.C6(F)(F)F.CC5=O.N34 |
12033 | COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | S5(=O)(=O)c1ccc(F)cc1.c13ccc6cc14.CO3.N56.O4C |
12036 | COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c13ccc(S4(=O)=O)cc1.c15ccc(F)cc1F.CO3.N45 |
12037 | CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1cccc6c1.c15ccc4cc1.C6(F)(F)F.CC5=O.N34 |
12038 | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)cc1F | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15sccc1S3(=O)=O.c14ccc(F)cc1F.C25=O.CO2.N34 |
12039 | Cc1cccc(OCC(=O)N2CCc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | N14CCc2ccccc21.Cc1cccc6c1.C5C4=O.O56 |
12040 | CCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1 | [C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N34C1=NS(=O)(=O)c2ccccc21.c14ccccc1.CC3 |
12041 | COC(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=Ring2][Ring1][C][C] | c19ccc5c6c1.c18sc7nc1C.C38=O.C49=O.CO3.N47.O5C.O6C |
12042 | CCOC(=O)c1sc(NC(=O)c2cccnc2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C] | c17sc6nc1C.c18cccnc1.C37=O.C48=O.CC5.O35.N46 |
12043 | O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccnc1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17cccc(F)c1.c16cccnc1.O=C46.N45 |
12045 | NC(=O)c1sc2nc(C3CC3)cc(-c3cccs3)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=Ring1][P][N] | c14sc2nc5cc6c2c1N.c16cccs1.NC4=O.C15CC1 |
12046 | COc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c13ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21.CO3 |
12049 | O=C(CSc1nnnn1-c1ccccc1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16nnnn15.c15ccccc1.O=C4C3.S36 |
12050 | CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c18cnn9c16.c19ccccc1.c17cccs1.C38=O.C47=O.CC5.O35.N46 |
12051 | COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc15.CO4.O5C |
12052 | N#Cc1nc(-c2ccc(F)cc2)oc1N1CCOCC1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | N#Cc1nc4oc13.c14ccc(F)cc1.N13CCOCC1 |
12053 | CCOC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][=Ring1][S][C] | c18c(F)cccc1F.c17sc6nc1C.C37=O.C48=O.CC5.O35.N46 |
12054 | Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12 | [C][C][=C][C][=C][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1cccc2nc6cn12.c17nc2ccccc2[nH]1.C56.S57 |
12055 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S6(=O)(=O)c1ccc(F)cc1.N14CCN6CC1.C34=O.CC5.O35 |
12057 | O=C1CCCc2c1cc(-c1ccccc1)n2-c1cccnc1 | [O][=C][C][C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1CCCc2c1cc4n23.c14ccccc1.c13cccnc1 |
12058 | COc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring1][P] | c15ccc8cc1.c18csc6n1.C47=O.C17CC1.CO5.N46 |
12059 | CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccn2)o1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][#C] | c17ccc(S5(=O)=O)o1.c16ccccn1.C37=O.CC4.O34.N56 |
12060 | CCOC(=O)c1csc(NC(=O)c2cccc(C(F)(F)F)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c18cccc9c1.c17csc6n1.C9(F)(F)F.C37=O.C48=O.CC5.O35.N46 |
12063 | CCOC(=O)c1csc(NC(=O)c2cccc(F)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][#C] | c18cccc(F)c1.c17csc6n1.C37=O.C48=O.CC5.O35.N46 |
12065 | O=C(Nc1ccccc1)c1cc2cc(Cl)ccc2oc1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c15cc2cc(Cl)ccc2oc1=O.c14ccccc1.O=C35.N34 |
12067 | c1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c15cn2cccnc2n1.c1ccc6cc1.n16cnnc17.S47.C45 |
12068 | Cc1cc(C)n2cc(CSc3nncn3-c3ccccc3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2cc5nc2n1.c17nncn16.c16ccccc1.C45.S47 |
12069 | Clc1ccc2nc(CSc3nnnn3-c3ccccc3)cn2c1 | [Cl][C][C][=C][C][=N][C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Clc1ccc2nc5cn2c1.c17nnnn16.c16ccccc1.C45.S47 |
12070 | COc1ccc(OC)c(NC2OC(=O)c3c2ccc(OC)c3OC)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][#Branch1] | N8C1OC(=O)c2c1ccc6c27.c14ccc5c8c1.CO4.O5C.O6C.O7C |
12071 | CC(C)CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCCCC1.CC(C)CC4 |
12072 | CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCOCC1.CC4 |
12073 | CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCCCC1.CC4 |
12074 | COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n1C.C3(=O)C4.CO3.S45 |
12075 | Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c5nc2c1c(=O)[nH]c(=O)n2C.c14ccccc1.C3C4=O.S35 |
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