ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
44941 | Cc1ccc(-c2nc(CCNC(=O)c3cccnc3)cs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18nc7cs1.c16cccnc1.C7C5.C46=O.N45 |
44942 | O=C(NCc1ccccc1)c1cn[nH]c1C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc1.c14cn[nH]c15.C5(F)(F)F.O=C24.N23.C36 |
44943 | Cc1cc(C(F)(F)F)nc(-n2cc(C(=O)c3ccco3)nn2)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][N][=N][Ring2][Ring1][=Branch1] | Cc1cc6nc7n1.n17cc4nn1.c15ccco1.C6(F)(F)F.C45=O |
44944 | Cn1ncc2c(N3CCC(Cc4ccccc4)CC3)ncnc21 | [C][N][N][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c5ncnc21.N15CCC6CC1.c17ccccc1.C67 |
44945 | Cc1ccc(C)n1C(CCO)c1cccc(Cl)c1 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1ccc(C)n12.c13cccc(Cl)c1.C23CCO |
44946 | FC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ncno2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][=C][Ring1][P] | c15ccc6c7c1.FC(F)(F)C3.C4C(F)(F)F.c17ncno1.O35.O46 |
44947 | CC(C)(C)N1C(=O)CC(=O)CC1c1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N12C(=O)CC(=O)CC13.c13ccc(Cl)cc1.CC2(C)C |
44948 | CN(C)c1nn(C(=O)NC(C)(C)C)cc1-c1ccccc1 | [C][N][Branch1][C][C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nn(C2=O)cc15.c15ccccc1.C3(C)(C)C.CN4C.N23 |
44949 | CN(C)C(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][=C] | c14cc5c[nH]1.c16ccccc1.C5(=O)C6.CN3C.C34=O |
44950 | CC(=O)Nc1ccc(Oc2cnc3ccccc3n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P] | c15cnc2ccccc2n1.c17ccc6cc1.CC4=O.N47.O56 |
44951 | CC(=O)Nc1cccc(Oc2cnc3ccccc3n2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring1][P] | c15cnc2ccccc2n1.c17cccc6c1.CC4=O.N47.O56 |
44952 | CSc1nc2ncc3c(n2n1)CC(C)(C)CC3=O | [C][S][C][N][=C][N][=C][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] | c14nc2ncc3c(n2n1)CC(C)(C)CC3=O.CS4 |
44953 | CC(Oc1ccccc1)c1ccnc2nc(N3CCOCC3)nn12 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O] | c17ccnc2nc6nn12.c15ccccc1.N16CCOCC1.CC47.O45 |
44954 | CN(C)C(=O)c1cc(-c2nc(N)ncc2-c2ccccc2)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring2][Ring1][C] | c15nc(N)ncc16.c14cc5c[nH]1.c16ccccc1.CN3C.C34=O |
44955 | CN(C)C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][NH1][Ring1][=C] | c16ccccc1Cl.c14cc5c[nH]1.CN3C.C34=O.C56=O |
44956 | CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][NH1][Ring1][#C] | c16ccc(F)cc1F.c14cc5c[nH]1.CN3C.C34=O.C56=O |
44957 | CN(C)C(=O)c1cc(C(=O)c2ccccc2F)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][NH1][Ring1][=C] | c16ccccc1F.c14cc5c[nH]1.CN3C.C34=O.C56=O |
44958 | CN(C)C(=O)c1cc(C(=O)c2c(F)cccc2F)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][NH1][Ring1][#C] | c16c(F)cccc1F.c14cc5c[nH]1.CN3C.C34=O.C56=O |
44959 | Cc1ccccc1C(=O)c1c[nH]c(C(=O)N(C)C)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#Branch2] | Cc1ccccc14.c15c[nH]c3c1.C45=O.C23=O.N2(C)C |
44960 | CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)o1 | [C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][Ring2][Ring1][Ring1] | c17cccn4c1=O.c16nnc7o1.c15ccccc1.CS6.C45 |
44961 | c1ccc(Nc2nc3ccccc3n3cnnc23)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c14nc2ccccc2n2cnnc12.c1ccc5cc1.N45 |
44962 | c1ccc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1 | [C][=C][C][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c15nc2ccccc2n2cnnc12.N16CCN5CC1.c1ccc6cc1 |
44963 | c1ccc(CNc2nc3ccccc3n3cnnc23)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c15nc2ccccc2n2cnnc12.c1ccc6cc1.C46.N45 |
44964 | CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1 | [C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N] | c14cc2ncc5cc2s1.C5(F)(F)F.C34=O.CN3 |
44965 | O=c1nc(SCc2ccccc2)nc2ccccn12 | [O][=C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][C][Ring1][=Branch1] | O=c1nc5nc2ccccn12.c14ccccc1.S35.C34 |
44966 | COc1ccc(CSc2nc(=O)n3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17nc(=O)n2ccccc2n1.c14ccc6cc1.CO4.C56.S57 |
44967 | Cn1c(-c2ccc(=O)[nH]c2)nc2cc(Cl)ccc21 | [C][N][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][P] | Cn1c3nc2cc(Cl)ccc21.c13ccc(=O)[nH]c1 |
44968 | CCOC(=O)CSc1nc(=O)n2ccccc2n1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c16nc(=O)n2ccccc2n1.C3(=O)C5.CC4.O34.S56 |
44969 | COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][#C][C][C][C][Ring1][Branch1] | c15c6c7n2c1CCC2.c17ccccc1.C35=O.C46=O.CO3.O4C |
44970 | COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CCC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Ring1][S][C][C][C][Ring1][Branch1] | c15c6c7n2c1CCC2.c17ccc(F)cc1.C35=O.C46=O.CO3.O4C |
44971 | COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Ring1][S][C][C][C][Ring1][Branch1] | c15c6c7n2c1CCC2.c17ccc(C)cc1.C35=O.C46=O.CO3.O4C |
44972 | COC(=O)c1c(C(=O)OC)c(-c2cccc(Cl)c2)n2c1CCC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Ring1][S][C][C][C][Ring1][Branch1] | c15c6c7n2c1CCC2.c17cccc(Cl)c1.C35=O.C46=O.CO3.O4C |
44973 | COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CCC2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Ring1][P][C][C][C][Ring1][Branch1] | c16c7c8n2c1CCC2.c18ccc5cc1.C36=O.C47=O.CO3.O4C.O5C |
44974 | CCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O] | n15nc(C)n6c1=O.c16ccc(C)cc1.C3(=O)C5.CC4.O34 |
44975 | Cc1nn(Cc2ccccc2)c(=O)n1-c1ccccc1 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn3c(=O)n15.c14ccccc1.c15ccccc1.C34 |
44976 | CCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | n15nc(C)n6c1=O.c16ccccc1.C3(=O)C5.CC4.O34 |
44977 | CCOC(=O)c1cnc2c(c(C)nn2CC)c1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring1][N][Cl] | c15cnc2c(c(C)nn26)c1Cl.C35=O.CC4.O34.C6C |
44978 | CCOC(=O)c1ccccc1-c1csc(Cc2nc(O)cs2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][N][C][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][=N][Ring1][N] | c15ccccc18.c18csc6n1.c17nc(O)cs1.C35=O.CC4.O34.C67 |
44979 | CS(=O)(=O)N1CC2CCCN2c2ccc(C(F)(F)F)cc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][P] | N13CC2CCCN2c2ccc4cc21.CS3(=O)=O.C4(F)(F)F |
44980 | CS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][P] | N13CC2CCCN2c2cc4ccc21.CS3(=O)=O.C4(F)(F)F |
44981 | COc1ccc(OC)c2nc(-c3ccncc3)ccc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][N] | c14ccc5c2nc6ccc12.c16ccncc1.CO4.O5C |
44982 | COc1ccc(OC)c2nc(-c3cccnc3)ccc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][N] | c14ccc5c2nc6ccc12.c16cccnc1.CO4.O5C |
44983 | CC(=O)n1cc(-n2ccccc2=O)c(-c2ccc(Cl)cc2)n1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | CC(=O)n1cc3c4n1.n13ccccc1=O.c14ccc(Cl)cc1 |
44984 | O=C1c2ccccc2CCC12COC(c1ccccc1)OC2 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N] | O=C1c2ccccc2CCC12COC3OC2.c13ccccc1 |
44985 | O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cc2c(oc1=O)CCCC2=O.c15ccc(Cl)cc1.O=C35.N34 |
44986 | COC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Ring1][P][C] | c16cc5c(=O)oc1C.c17ccc(Cl)cc1.C36=O.C47=O.CO3.N45 |
44987 | CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1C | [C][C][=Branch1][C][=O][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Ring1][P][C] | c15cc4c(=O)oc1C.c16ccc(Cl)cc1.CC5=O.C36=O.N34 |
44988 | COc1ccc(C(=O)Nc2cc(C(C)=O)c(C)oc2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | c15cc7c(C)oc1=O.c14ccc6cc1.C36=O.C7(C)=O.CO4.N35 |
44989 | COc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c16cc2c(oc1=O)CCCC2=O.c15ccc7cc1.C47=O.CO5.N46 |
44990 | COC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=Ring2][Ring1][C][C] | c17cc6c(=O)oc1C.c18ccc5cc1.C37=O.C48=O.CO3.N46.O5C |
44991 | COC(=O)c1sc2cc(=O)n(-c3ccc(Cl)cc3)nc2c1N | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=Ring1][P][N] | c15sc2cc(=O)n6nc2c1N.c16ccc(Cl)cc1.C45=O.CO4 |
44992 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2ccnc2)nc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c15ccc4cc1.c16ccc7nc1.O4C(F)(F)F.n17ccnc1.O=C36.N35 |
44993 | O=C(Nc1ccc(F)cc1F)c1ccc(-n2ccnc2)nc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14ccc(F)cc1F.c15ccc6nc1.n16ccnc1.O=C35.N34 |
44994 | Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16ccc7nc1.n17ccnc1.C46=O.N45 |
44995 | Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | Cc1c4cccc1Cl.c15ccc6nc1.n16ccnc1.C35=O.N34 |
44996 | O=C(Nc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14ccc(F)cc1.c15ccc6nc1.n16ccnc1.O=C35.N34 |
44997 | COc1ccc(C(=O)Nc2cccn3ncnc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16cccn2ncnc12.c15ccc7cc1.C47=O.CO5.N46 |
44999 | O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1 | [O][=C][Branch1][#C][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cccn2ncnc12.c15ccc(Cl)cc1.O=C35.N34 |
45001 | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=S3(=O)c1ccccc1Cl.c14cccn2ncnc12.N34 |
45002 | Cc1nc(C)c2c(=O)oc3ccccc3c2c1C#N | [C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][S][C][#N] | Cc1nc(C)c2c(=O)oc3ccccc3c2c1C#N |
45003 | CNC(=O)c1c(-c2ccc(Cl)cc2)cn2c(C)cc(C)nc12 | [C][N][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring2][Ring1][C][Ring1][Branch2] | c14c5cn2c(C)cc(C)nc12.c15ccc(Cl)cc1.C34=O.CN3 |
45004 | NC(=O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c12ncc4cc1Cl.c13ccccc1.NC(=O)C23.C4(F)(F)F |
45005 | N#CC(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ncc4cc1Cl.c12ccccn1.N#CC23.C4(F)(F)F |
45006 | NC(=O)C(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ncc4cc1Cl.c12ccccn1.NC(=O)C23.C4(F)(F)F |
45007 | NC(=O)C(c1cccs1)c1ncc(C(F)(F)F)cc1Cl | [N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ncc4cc1Cl.NC(=O)C23.c12cccs1.C4(F)(F)F |
45008 | Cc1cccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][Branch1] | c13ncc5cc1Cl.Cc1cccc4c1.C34C(N)=O.C5(F)(F)F |
45009 | O=S(=O)(c1cccc(C(F)(F)F)c1)c1cnns1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][N][=N][S][Ring1][Branch1] | O=S(=O)(c1cccc2c1)c1cnns1.C2(F)(F)F |
45010 | O=C(OCc1ccccc1)c1ccc(-n2cncn2)nc1 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc7nc1.c16ccccc1.n17cncn1.O=C35.O34.C46 |
45011 | O=C(Oc1ccccc1)c1ccc(-n2cncn2)nc1 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc6nc1.c14ccccc1.n16cncn1.O=C35.O34 |
45012 | Cc1n[nH]c(Sc2ccc(C(=O)Oc3ccccc3)cn2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][=N][Ring2][Ring1][Branch1] | c18ccc6cn1.Cc1n[nH]c7n1.c15ccccc1.C46=O.S78.O45 |
45013 | COC(=O)c1noc2cc(NC(=O)c3ccccc3Cl)ccc12 | [C][O][C][=Branch1][C][=O][C][=N][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][S] | c17noc2cc6ccc12.c18ccccc1Cl.C47=O.C58=O.CO4.N56 |
45014 | COc1ccc(COC(=O)c2ccc(-n3cncn3)nc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c17ccc9nc1.n19cncn1.C47=O.CO6.C58.O45 |
45015 | Cc1nnsc1S(=O)(=O)c1ccc2ccccc2c1 | [C][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Cc1nnsc1S(=O)(=O)c1ccc2ccccc2c1 |
45016 | CCOC(=O)c1noc(C(F)(F)F)c1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C] | c16noc8c17.C8(F)(F)F.C26=O.C37=O.CC4.O24.O35.C5C |
45017 | Cc1onc(C(N)=O)c1C(=O)Nc1nccs1 | [C][C][O][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1onc4c15.c13nccs1.C4(N)=O.C25=O.N23 |
45018 | COC(=O)Nc1cccn1-c1ncc(C(F)(F)F)cc1Cl | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ncc5cc1Cl.c14cccn16.C5(F)(F)F.C23=O.CO2.N34 |
45019 | Cc1nc(C(=O)NC(C)C)nn1-c1cc(Cl)ccc1Cl | [C][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.Cc1nc4nn15.C24=O.C3(C)C.N23 |
45020 | Cc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.n17nc6nc1C.c15ccc(Cl)cc1.C46=O.N45 |
45021 | CCOC(=O)CSc1snnc1-c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15snnc16.c16ccccc1.C2(=O)C4.CC3.O23.S45 |
45022 | COC(=O)C(C)Sc1snnc1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14snnc15.c15ccccc1.C2(=O)C3C.CO2.S34 |
45023 | Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)nc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.n17nc6nc1C.c15ccc(F)cc1.C46=O.N45 |
45024 | Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3F)nc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=C][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc(F)cc1F.Cc1ccc7cc1.n17nc6nc1C.C46=O.N45 |
45025 | CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1 | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=C] | c15cc(Cl)cc(Cl)c1.c14nc(C)n5n1.C34=O.CN3 |
45026 | Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)cc(Cl)c1 | [C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.Cc1nc3nn14.C23=O.N2(C)C |
45027 | Cc1nc(C(=O)NC(C)C)nn1-c1cc(Cl)cc(Cl)c1 | [C][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.Cc1nc4nn15.C24=O.C3(C)C.N23 |
45028 | Cc1sc(-c2ccccn2)nc1OC(=O)C1CC1 | [C][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1sc6nc14.c16ccccn1.C35=O.C15CC1.O34 |
45029 | Cc1sc(-c2ccncc2)nc1OC(=O)C1CC1 | [C][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1sc6nc14.c16ccncc1.C35=O.C15CC1.O34 |
45030 | Cc1sc(-c2cnccn2)nc1OC(=O)c1ccc(F)cc1F | [C][C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Cc1sc6nc14.c16cnccn1.C35=O.O34 |
45031 | Cc1sc(-c2cnccn2)nc1OC(=O)c1cccs1 | [C][C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1sc6nc14.c16cnccn1.c15cccs1.C35=O.O34 |
45032 | COc1cccc(C(=O)Oc2nc(-c3cnccn3)sc2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16cccc7c1.c15nc8sc1C.c18cnccn1.C47=O.CO6.O45 |
45033 | Cc1sc(-c2cnccn2)nc1OC(=O)C1CC1 | [C][C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1sc6nc14.c16cnccn1.C35=O.C15CC1.O34 |
45034 | COC(=O)c1ccc(-c2nc(OC)c(C)s2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][C][C][S][Ring1][Branch2][C][=C][Ring1][=C] | c15ccc6cc1.c16nc4c(C)s1.C35=O.CO3.O4C |
45035 | Cc1ccc(SCC(O)CS(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | C3C(O)CS(=O)(=O)c1ccccc1.Cc1ccc4cc1.S34 |
45036 | O=S(=O)(CC(O)CSc1ccccc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][S][C][C][Branch1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC(O)C2)c1ccccc1.c13ccccc1.S23 |
45037 | CC(C)[S+]([O-])c1snnc1-c1ccc(Cl)cc1Cl | [C][C][Branch1][C][C][S+1][Branch1][C][O-1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | CC(C)[S+]([O-])c1snnc12.c12ccc(Cl)cc1Cl |
45038 | O=S(=O)(CC(O)CSc1ccc(F)cc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][Branch1][C][O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC(O)C2)c1ccccc1.c13ccc(F)cc1.S23 |
45039 | Cc1ccc2nc(C(C)NC(=O)c3ccccc3F)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc7[nH]c2c1.c16ccccc1F.C57C.C46=O.N45 |
45040 | Cc1cc2c(ncn2Cc2ccccc2)c(NS(C)(=O)=O)c1C | [C][C][=C][C][=C][Branch1][#C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][C] | Cc1cc2c(ncn25)c4c1C.c16ccccc1.S3(C)(=O)=O.C56.N34 |
45041 | O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)cc1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15ccc(F)cc1.O=C35.N34.C46 |
45042 | O=C(NCc1nc2ccccc2[nH]1)c1cccc(Cl)c1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15cccc(Cl)c1.O=C35.N34.C46 |
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