ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
43082 | COc1ccccc1NC(=O)Nc1nnc(C)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c14ccccc16.c15nnc(C)s1.C23=O.CO4.N26.N35 |
43083 | CCc1n[nH]c(SCc2ccc(C(=O)OC)o2)n1 | [C][C][C][=N][NH1][C][Branch2][Ring1][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][=N][Ring1][S] | c16n[nH]c8n1.c17ccc5o1.C35=O.CC6.S48.C47.O3C |
43086 | C=CCn1c(N)c(S(C)(=O)=O)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][C] | n14c(N)c(S(C)(=O)=O)c2nc3ccccc3nc21.C=CC4 |
43087 | COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.c18nnc6s1.c17cccs1.C47=O.CO5.C89.N46 |
43088 | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1CCc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN13.c14ccccc1.C3C4 |
43089 | CC1Cc2c(sc3nc(C(C)C)n(N)c(=O)c23)CO1 | [C][C][C][C][=C][Branch2][Ring1][=Branch2][S][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][O][C][O][Ring2][Ring1][C] | CC1Cc2c(sc3nc4n(N)c(=O)c23)CO1.C4(C)C |
43090 | O=S(=O)(Cc1cn2ccsc2n1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(C3)c1ccccc1.c13cn2ccsc2n1 |
43091 | O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14nnc6s1.c16cccnc1.O=C35.N34 |
43092 | CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1cccc(C)c1C | [C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c16cc2ccccc2[nH]c1=O.c15cccc(C)c1C.CCC3=O.N345.C46 |
43093 | O=C(CC1Nc2ccccc2NC1=O)c1ccccc1 | [O][=C][Branch1][P][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14Nc2ccccc2NC1=O.c13ccccc1.O=C3C4 |
43095 | COc1ccc(C2=Nc3ncnn3C(c3cccc(OC)c3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c14ccc(C2=Nc3ncnn3C(c3cccc5c3)C2)cc1.CO4.O5C |
43096 | Cn1c(Nc2nc3ccccc3o2)nc(=O)c2ccccc21 | [C][N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c4nc(=O)c2ccccc21.c15nc2ccccc2o1.N45 |
43097 | CCc1nc2c(c(C)nc3sc4c(c32)CC(C)(C)OC4)c(=O)n1N | [C][C][C][=N][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][N] | c15nc2c(c(C)nc3sc4c(c32)CC(C)(C)OC4)c(=O)n1N.CC5 |
43098 | COc1ccc(Cc2nnc(NC(=O)Cc3ccccc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c17nnc6s1.c19ccccc1.C4(=O)C9.CO5.C78.N46 |
43099 | CC1(C(=O)C(Oc2ccc(Cl)cc2)n2cncn2)COCOC1 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][O][C][O][C][Ring2][Ring1][=Branch1] | CC15COCOC1.c14ccc(Cl)cc1.C5(=O)C36.n16cncn1.O34 |
43100 | COc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c16nnc8s1.c19ccccc1.C47=O.C8C9.CO5.N46 |
43101 | Cc1nnc(NC(=O)CCC(=O)N2CCCC2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][P] | C3(=O)CCC4=O.Cc1nnc5s1.N14CCCC1.N35 |
43102 | CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | C3(=O)CCC4=O.c17nnc5s1.c16ccccc1.CC7C.N35.N46 |
43103 | COc1ccc(Nc2nc(N)nc(CN3CCOCC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c16nc8nc(N)n1.c14ccc7cc1.N15CCOCC1.CO4.N67.C58 |
43105 | O=C(Cn1c(C(F)(F)F)nc2ccc(Cl)cc21)N1CCOCC1 | [O][=C][Branch2][Ring1][N][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | n14c5nc2ccc(Cl)cc21.N13CCOCC1.O=C3C4.C5(F)(F)F |
43107 | NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][N] | c14sc2nc5cc6c2c1N.c15ccccc1.c16ccco1.NC4=O |
43108 | CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1C | [C][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16cc2ccccc2[nH]c1=O.c15ccccc1C.CCCC3=O.N345.C46 |
43110 | OC(c1ccccc1)(c1ccccc1)C(F)(F)F | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | OC23C(F)(F)F.c12ccccc1.c13ccccc1 |
43112 | CC(C)C(=O)Nc1nnc(Cc2ccccc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c14nnc5s1.c16ccccc1.CC(C)C3=O.N34.C56 |
43113 | O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c17ccc(Cl)cc1.c14nnc6s1.c15ccco1.O=C35.N34.C67 |
43114 | O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2] | c15ccccc1.c14nnc6s1.c16ccco1.O=C3C5.N34 |
43116 | CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21 | [C][C][N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][#Branch1] | n17nc5c2cc3ccc(C)cc3nc21.c16ccncc1.C46=O.CC7.N45 |
43117 | COc1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c16nnc8s1.c18ccco1.C47=O.CO5.N46 |
43120 | CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)CC | [C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][C] | c16cc2ccccc2[nH]c1=O.C3(=O)CC.CCC4.N345.C56 |
43121 | Cc1nc(Nc2ncc3c(n2)CCCC3=O)nc2ccccc12 | [C][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1nc4nc2ccccc12.c15ncc2c(n1)CCCC2=O.N45 |
43122 | CC(C)CC(=O)Nc1nc2ccc(F)cc2s1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(F)cc2s1.CC(C)CC3=O.N34 |
43123 | Cc1ccc2cc(CNc3ccccc3)c(=O)[nH]c2c1 | [C][C][=C][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2cc6c(=O)[nH]c2c1.c15ccccc1.C46.N45 |
43124 | CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccc(C)cc1 | [C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17cc2ccccc2[nH]c1=O.c16ccc(C)cc1.CCC4.N345.C36=O.C57 |
43125 | O=C(Nc1nc2ccc(F)cc2s1)c1cccnc1 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14nc2ccc(F)cc2s1.c15cccnc1.O=C35.N34 |
43126 | CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring2][C] | c15nc(C)c2cc(C)ccc2n1.c16c(C)nc4nc1C.CC6=O.N45 |
43127 | CCC(=O)OCSc1nc(OC)cc(OC)n1 | [C][C][C][=Branch1][C][=O][O][C][S][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c15nc3cc4n1.CCC2=O.O2CS5.O3C.O4C |
43128 | Cn1c(OC(=O)c2ccccc2Cl)cc(=O)n(C)c1=O | [C][N][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c4cc(=O)n(C)c1=O.c15ccccc1Cl.C35=O.O34 |
43130 | Cc1ccc2cc(COC(=O)c3ccccc3C)c(=O)[nH]c2c1 | [C][C][=C][C][=C][C][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2cc7c(=O)[nH]c2c1.c16ccccc1C.C46=O.C57.O45 |
43131 | CC1CC(NC(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1CC6N7C(=O)N1.c15ccccc1.c17ccccc1.C34=O.N36.N45 |
43133 | COc1ccc(Nc2nnc3nc(C)cc(C)n23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15nnc2nc(C)cc(C)n12.c14ccc6cc1.CO4.N56 |
43134 | Cc1ccc(C(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c17cc2ccccc2[nH]c1=O.Cc1ccc6cc1.C46=O.N45C.C57 |
43135 | COC(=O)c1ccc(NC(=O)CSc2nc(C)n[nH]2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18nc(C)n[nH]1.C4(=O)C5.C37=O.CO3.N46.S58 |
43136 | O=C(Nc1nnc(-c2cccnc2)s1)c1ccccc1Cl | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.c14nnc6s1.c16cccnc1.O=C35.N34 |
43137 | COc1ccc(-c2n[nH]c(Nc3nc(C)cc(C)n3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c17nc(C)cc(C)n1.c18n[nH]c6n1.CO4.N67.O5C |
43139 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2Cc1ccccc1F | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1c(=O)[nH]c(=O)c2c1nc3n24.c15ccccc1F.N13CCCC1.C45 |
43140 | c1ccc(CN2CNC(=Nc3nc4ccccc4o3)NC2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][N][C][=Branch1][#C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | N15CNC(=Nc2nc3ccccc3o2)NC1.c1ccc6cc1.C56 |
43142 | Nc1nc(CSc2ncn[nH]2)nc(Nc2ccccc2)n1 | [N][C][=N][C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Nc1nc4nc6n1.c15ccccc1.c17ncn[nH]1.C36.S37.N45 |
43143 | C=CCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][Ring1][#C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n16c5nc2c1c(=O)[nH]c(=O)n2C.c17ccc3cc1.C=CC6.N45.C47.O3C |
43144 | C=C(C)Cn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][#Branch2][S][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] | n13c4nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.C=C(C)C3.S45 |
43145 | N#Cc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)c(F)c1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c15nc2ccc(F)cc2s1.N#Cc1ccc6c(F)c1.C46=O.N45 |
43146 | COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C3(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1.CO3 |
43148 | COc1ccccc1C(=O)OCc1cc2ccc(C)cc2[nH]c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O] | c17cc2ccc(C)cc2[nH]c1=O.c15ccccc16.C36=O.CO5.O34.C47 |
43149 | Cc1nc2c3c4c(sc3n3cnnc3n2n1)COC(C)(C)C4 | [C][C][N][=C][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][N][N][=Ring1][#C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] | Cc1nc2c3c4c(sc3n3cnnc3n2n1)COC(C)(C)C4 |
43150 | CN(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2[nH]1.c15ccccc1.C3(=O)C4.CN35.S46 |
43151 | CCCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)C | [C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][Branch1][C][C][C] | c16cc2cc(C)ccc2[nH]c1=O.CCCC3=O.N345.C5(C)C.C46 |
43152 | CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)C(C)C | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][=Branch1][C][=O][C][Branch1][C][C][C] | c16cc2ccc(C)cc2[nH]c1=O.C3(=O)C(C)C.CCC4.N345.C56 |
43153 | O=C(Nc1nc2ccc(F)cc2s1)c1cccs1 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14nc2ccc(F)cc2s1.c15cccs1.O=C35.N34 |
43154 | CC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S] | c15ccc2oc6nc2c1.c16cncc(Br)c1.CC4=O.N45 |
43155 | CC(=O)c1cnc(Nc2nc(C)c3cc(C)ccc3n2)nc1C | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][C] | c15nc(C)c2cc(C)ccc2n1.c16cnc4nc1C.CC6=O.N45 |
43156 | COc1ccccc1NCc1cc2cc(C)ccc2[nH]c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O] | c16cc2cc(C)ccc2[nH]c1=O.c13ccccc15.CO3.N45.C46 |
43157 | CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCOCC2)s1 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][C] | C3(=O)CCC4=O.c16nnc5s1.N14CCOCC1.CC(C)C6.N35 |
43158 | CCOC(=O)C1=C(C)OC(=O)NC1(C(F)(F)F)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Ring1][Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C1=C(C)OC(=O)NC145.C4(F)(F)F.C5(F)(F)F.CC3.O23 |
43159 | CCc1nnc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c16cc(C)cc(C)c1.C3(=O)CCC4=O.c17nnc5s1.CC7.N35.N46 |
43161 | Cc1ccc2c(c1)C(=O)CC(C)N2C(=O)c1ccccc1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)C(=O)CC(C)N23.c14ccccc1.C34=O |
43162 | O=c1onc2c(N3CCOCC3)nc3nonc3n12 | [O][=C][O][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][O][N][=C][Ring1][Branch1][N][Ring2][Ring1][C][Ring1][#C] | O=c1onc2c4nc3nonc3n12.N14CCOCC1 |
43163 | c1ccc(Nc2nc3nonc3n3nnnc23)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][N][=N][N][=C][Ring1][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14nc2nonc2n2nnnc12.c1ccc5cc1.N45 |
43165 | Nc1c(-c2nc3ccccc3[nH]2)c2nc3ccccc3nc2n1CCO | [N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring2][Ring1][=Branch1][C][C][O] | Nc1c5c2nc3ccccc3nc2n14.c15nc2ccccc2[nH]1.C4CO |
43167 | Cc1cccc2cc3c(NC(=O)COc4ccccc4)nn(C)c3nc12 | [C][C][=C][C][=C][C][=C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][P][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1] | Cc1cccc2cc3c8nn(C)c3nc12.c17ccccc1.C5(=O)C6.N58.O67 |
43168 | COc1ccc(-c2cc3c4nc(C)n(C)c4ccn3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][N][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16cc2c3nc(C)n(C)c3ccn2c1.c15ccc6cc1.CO5 |
43169 | O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1F | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14nnc6s1.c16ccco1.O=C35.N34 |
43170 | CCCc1nnc(NC(=O)CCC(=O)NC2CC2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][Ring1][S] | C3(=O)CCC4=O.c17nnc5s1.CCC7.C16CC1.N35.N46 |
43171 | O=C(COc1ccccc1)Nc1nnc(Cc2ccccc2)s1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c15ccccc1.c16nnc7s1.c18ccccc1.O=C3C4.O45.N36.C78 |
43172 | C1CCN(c2nc(-c3noc(N4CCCC4)n3)no2)C1 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=N][O][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][O][Ring1][#C][C][Ring2][Ring1][Ring2] | c15nc7no1.c17noc6n1.C1CCN5C1.N16CCCC1 |
43173 | CCn1nc(NC(=O)c2ccncc2)c2cc3cccc(C)c3nc21 | [C][C][N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][#Branch1] | n17nc5c2cc3cccc(C)c3nc21.c16ccncc1.C46=O.CC7.N45 |
43174 | COc1ccccc1Nc1nc(N)nc(CSc2nccn2C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=N][Ring1][#C] | c15nc7nc(N)n1.c13ccccc16.c18nccn1C.CO3.N56.C47.S48 |
43175 | COc1ccc(-c2nc(-c3ccc(C)o3)cc(=O)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c17nc6cc(=O)o1.c16ccc(C)o1.CO4.O5C |
43176 | CCCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc21 | [C][C][C][N][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring2] | n17nc6c2cc3cccc(C)c3nc21.C4(=O)C5.CCC7.N46.O5C |
43177 | COc1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc16.c17nnc9s1.c19ccco1.C48=O.CO5.N47.O6C |
43178 | CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)C2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][C][=C][Ring1][#C] | c15ccc(S4(=O)=O)cc1.N14CC(=O)C1C.CC3=O.N35 |
43179 | CCNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3 | [C][C][N][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N] | c15nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3.CC4.N45 |
43180 | Nc1nc(SCc2cccc3ccccc23)c2nc[nH]c2n1 | [N][C][=N][C][Branch1][P][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Nc1nc6c2nc[nH]c2n1.c15cccc2ccccc12.S46.C45 |
43181 | CCc1nnc(NC(=O)CCC(=O)Nc2cccc(C)c2C)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][S][Ring2][Ring1][Branch1] | c16cccc(C)c1C.C3(=O)CCC4=O.c17nnc5s1.CC7.N35.N46 |
43182 | Cc1ccc2nc(Nc3ncc4c(n3)CCCC4=O)nc(C)c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc5nc(C)c2c1.c16ncc2c(n1)CCCC2=O.N56 |
43183 | Cc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | Cc1csc7n1.C18CCCN15.C6C(C)C.C48=O.C35=O.N47.O36 |
43184 | COc1ccccc1OCC(=O)Nc1nnc(C2CCCC2)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2] | c15ccccc16.c17nnc8s1.C18CCCC1.C4C3=O.CO5.O46.N37 |
43185 | COc1ccc2nc(SCC(=O)NCCc3ccccc3)[nH]c2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2nc9[nH]c2c1.c18ccccc1.C7C4=O.C6C8.CO5.S79.N46 |
43186 | CC(=O)Nc1nn(CC(C)C)c2nc3c(C)cccc3cc12 | [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring1][O] | c15nn6c2nc3c(C)cccc3cc12.C6C(C)C.CC4=O.N45 |
43187 | CCc1nnc(NC(=O)CCC(=O)NCc2ccc(C)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch1] | C3(=O)CCC4=O.c18ccc(C)cc1.c17nnc6s1.CC7.N36.N45.C58 |
43188 | CC(C)COC(=O)n1c(=O)oc2cc(Cl)ccc21 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | C3(=O)n1c(=O)oc2cc(Cl)ccc21.CC(C)C4.O34 |
43189 | O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccncc2)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S3(=O)=O)cc1.O=C1CCCN15.c14ccncc1.N34 |
43190 | CN1C(=O)N(c2ccccc2)C(Nc2nncs2)C1(C)C | [C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][Ring2][Ring1][C][Branch1][C][C][C] | CN1C(=O)N5C4C1(C)C.c15ccccc1.c13nncs1.N34 |
43191 | Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.C3(=O)CCC4=O.c16nnc7s1.C7(C)C.C58.N35.N46 |
43192 | COc1ccc(Cc2nnc(NC(=O)c3ccccc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c18nnc6s1.c17ccccc1.C47=O.CO5.C89.N46 |
43193 | CCCc1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | C3(=O)CCC4=O.c16ccc(F)cc1.c17nnc5s1.CCC7.N35.N46 |
43195 | CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC(C)(C)C1 | [C][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1] | c14nc2c(c(=O)n(C)c(=O)n2C)n1C.CC1CCN4CC(C)(C)C1 |
43197 | CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][C] | C3(=O)CCC4=O.c17nnc5s1.C16CCCC1.CC(C)C7.N35.N46 |
43198 | CCOC(=O)C(C)Oc1cc(C)nc(SC)n1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=Branch2] | c15cc(C)nc6n1.C2(=O)C4C.CC3.O23.O45.S6C |
43199 | Cc1ccc(OCc2nnc(NC(=O)C(C)(C)C)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17nnc6s1.C3(=O)C(C)(C)C.O45.C47.N36 |
43200 | Cc1cc(O)c(-c2c(-c3csc(C)n3)cnn2C)c(O)c1 | [C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=N][N][Ring1][O][C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2] | Cc1cc(O)c4c(O)c1.c14c5cnn1C.c15csc(C)n1 |
43201 | O=C(CCC(=O)NC1CC1)Nc1nnc(C2CCCCC2)s1 | [O][=C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | O=C3CCC4=O.c15nnc7s1.C17CCCCC1.C16CC1.N46.N35 |
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