ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
17960 | Cc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | Cc1nc2ccccc2c(=O)n13.c13c(C)n(C)n4c1=O.c14ccccc1 |
17961 | Cn1c(=NC(=O)c2ccccc2)[nH]c2ccccc21 | [C][N][C][=Branch1][=C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c(=NC3=O)[nH]c2ccccc21.c13ccccc1 |
17962 | Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3C2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][Branch1] | N14C=Cc2ccccc2C1C#N.Cc1ccc(S4(=O)=O)cc1 |
17963 | c1ccc(CNc2nc3nonc3nc2NCc2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c16nc2nonc2nc17.c1ccc8cc1.c19ccccc1.C48.N46.N57.C59 |
17964 | Clc1ccc(Nc2nc3nonc3nc2N2CCOCC2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14nc2nonc2nc15.Clc1ccc6cc1.N15CCOCC1.N46 |
17965 | CN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c13nc4nc5n1.N14CCOCC1.N15CCOCC1.CN3C |
17966 | O=C(CSc1nc2ccccc2[nH]1)Nc1nccs1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c16nc2ccccc2[nH]1.c15nccs1.O=C3C4.S46.N35 |
17967 | COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [C][O][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c14nonc16.C3(=O)C5.CO4.N36.S57 |
17968 | COc1ccc2nc(SCC(=O)Nc3nccs3)[nH]c2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2nc8[nH]c2c1.c17nccs1.C6C4=O.CO5.S68.N47 |
17969 | CCC(C)(O)c1nnn(-c2nonc2N)c1C(C)(O)CC | [C][C][C][Branch1][C][C][Branch1][C][O][C][N][=N][N][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Ring1][O][C][Branch1][C][C][Branch1][C][O][C][C] | c13nnn5c14.c15nonc1N.CCC3(C)O.C4(C)(O)CC |
17970 | COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c16cccc%10c1.c17ccc8cc1.c19ccco1.C4%10=O.C59=O.CO6.N47.N58 |
17972 | Cc1cc(NC(=O)c2ccco2)ccc1Br | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][Br] | Cc1cc4ccc1Br.c15ccco1.C35=O.N34 |
17973 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCCC1 | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccccc1.c15ccccc1.N12CCCC1.O=C2C3.N345 |
17974 | CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccc(C)cc1C.C2(=O)C3.N345.CN2 |
17977 | CCN(CC)C(=O)c1sc2nc3c(cc2c1N)CCCC3 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][C][Ring1][#Branch2] | c17sc2nc3c(cc2c1N)CCCC3.N456.C47=O.CC5.C6C |
17978 | CC(C)CCNC(=O)C1CC(=O)N(c2ccccc2)C1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N6C1.c16ccccc1.CC(C)CC4.C35=O.N34 |
17980 | COc1ccccc1-n1cnc2sc(C)c(C)c2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n14cnc2sc(C)c(C)c2c1=O.c13ccccc14.CO3 |
17981 | COc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n15cnc2sc(C)c(C)c2c1=O.c14ccc5cc1.CO4 |
17983 | CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring2][Ring1][C] | CC1(C)CNC(=O)c2sc4nc2C1.N14CCCCC1 |
17984 | CCN(CC)c1nc2c(s1)C(=O)NCC(C)(C)C2 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c15nc2c(s1)C(=O)NCC(C)(C)C2.N345.CC3.C4C |
17985 | CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc1C.c16[nH]cnc17.C26=O.C37=O.CC4.O24.N35 |
17987 | Cc1cccc(NCc2nc3ccccc3n2C)c1 | [C][C][=C][C][=C][C][Branch1][P][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ccccc2n1C.Cc1cccc5c1.N45.C46 |
17988 | COc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc2nccnc2c1.c15ccc6cc1.C47=O.CO5.N46 |
17989 | C=CCn1c2ccccc2n2nc(C)c(C(C)=O)c12 | [C][=C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][Ring1][=Branch2] | n14c2ccccc2n2nc(C)c3c12.C=CC4.C3(C)=O |
17990 | Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)cc1 | [C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1nc(=O)c4c(C)n13.c13ccc(O)cc1.c14ccccc1 |
17991 | CC(=O)Oc1c(Cl)c(Cl)c(OC(C)=O)c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15c(Cl)c(Cl)c6c2ccccc12.CC3=O.C4(C)=O.O35.O46 |
17994 | COc1ccc(C(C)NC(=O)c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.c17ccccc1.C68C.C37=O.CO4.N36.O5C |
17995 | CC(=O)c1c(NC(=O)c2ccccc2)nc(C)nc1-c1ccccc1 | [C][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c4nc(C)nc17.c16ccccc1.c17ccccc1.CC5=O.C36=O.N34 |
17998 | COc1ccccc1NC(=O)Nc1cccc(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c14ccccc16.c15cccc(C)n1.C23=O.CO4.N26.N35 |
18000 | Cc1ccc2c(=O)c(C(=O)c3ccco3)coc2c1 | [C][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2c(=O)c5coc2c1.c14ccco1.C45=O |
18001 | Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(F)cc1 | [C][C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1[nH]n5c(=O)c13.c14ccc(F)cc1.c15ccccc1.C34=O |
18003 | O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(Cl)cc1.c14ccccc15.N12CCOCC1.O=C34.C25=O |
18004 | CCCN1C(=O)c2cccc3c(S(=O)(=O)N(C)C)ccc1c23 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Ring2][Ring1][C][=C][Ring1][S][Ring1][N] | CCCN1C(=O)c2cccc3c(S4(=O)=O)ccc1c23.N4(C)C |
18005 | CCOC(=O)c1nc[nH]c1C(=O)Nc1ccccn1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16nc[nH]c17.c15ccccn1.C26=O.C37=O.CC4.O24.N35 |
18007 | Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Nc1ccc5cc1.c16ccccc1.C4C6=O.C35=O.O34 |
18008 | CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O | [C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][Ring2][Ring1][Ring1][=O] | CN1CC(=O)N(C)c2ncn4c2C1=O.c15ccccc1.C45 |
18009 | OCCn1c(Cc2ccccc2)nc2ccccc21 | [O][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c4nc2ccccc21.c15ccccc1.OCC3.C45 |
18011 | CCN(c1ccccc1)c1nc2nonc2nc1N(C)C | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][Branch1][C][C][C] | c14nc2nonc2nc15.c16ccccc1.N346.N5(C)C.CC3 |
18012 | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(N)=O)c3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17cc6n2ncc5c2n1.c14ccc7cc1.C6(F)(F)F.C5(N)=O.CO4 |
18013 | c1ccc(Nc2nc3nonc3nc2N2CCOCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14nc2nonc2nc15.c1ccc6cc1.N15CCOCC1.N46 |
18014 | NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 | [N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C] | c14cnn2c5cc6nc12.c16cccs1.C5(F)(F)F.NC4=O |
18015 | CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C] | c16cnn2c7cc8nc12.c18ccco1.C7(F)(F)F.C46=O.CC5.O45 |
18016 | Cc1ccc(-c2cc(C(F)(F)F)n3ncnc3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15cc4n2ncnc2n1.Cc1ccc5cc1.C4(F)(F)F |
18017 | Cc1cc(C)n(C(=O)C(C)Oc2ccc(Cl)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n(C(=O)C3C)n1.c14ccc(Cl)cc1.O34 |
18018 | Cc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccccc1 | [C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc(=O)c5c(C)n13.c15ccccc1.c14ccccc1.C34 |
18020 | CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCCC4)ccc1c23 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][Ring1][Ring1][#C] | CCN1C(=O)c2cccc3c(S5(=O)=O)ccc1c23.N15CCCCC1 |
18021 | CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][C][Ring1][=C] | CCN1C(=O)c2cccc3c(S5(=O)=O)ccc1c23.N15CCCC1 |
18022 | O=C(CC1Sc2ccccc2NC1=O)Nc1ccccn1 | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | C15Sc2ccccc2NC1=O.c14ccccn1.O=C3C5.N34 |
18023 | CCOC1C(OCC)N(S(C)(=O)=O)CCN1S(C)(=O)=O | [C][C][O][C][C][Branch1][Ring2][O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | C14C5N6CCN17.S6(C)(=O)=O.S7(C)(=O)=O.CC2.O24.O35.C3C |
18024 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)c(Cl)c1.N13CCCC1.O=C23.N24 |
18025 | CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c16ccccc1.C2(=O)C3.CN25.C56.O34 |
18026 | CC(C)(CO)NC(=O)COc1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.CC5(C)CO.C2(=O)C3.N25.O34 |
18028 | COC(=O)C1=C(C)NC(=O)CC1c1cccc(OC)c1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | C2(=O)C1=C(C)NC(=O)CC15.c15cccc3c14.CO2.O3C.O4C |
18030 | O=C1CCCc2oc3ccc(NS(=O)(=O)c4ccccc4)cc3c21 | [O][=C][C][C][C][C][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][C][=Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | O=C1CCCc2oc3ccc6cc3c21.S5(=O)(=O)c1ccccc1.N56 |
18035 | COc1ccc2nc(Nc3nc(C)cc(C)n3)nc(C)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][N][=C][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2nc5nc(C)c2c1.c16nc(C)cc(C)n1.CO4.N56 |
18036 | COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1 | [C][O][C][=C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2c(C)nc5nc2c1.c16nc(C)cc(C)n1.CO4.N56 |
18037 | O=C1CSc2nnc(-c3ccccc3Br)n21 | [O][=C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Ring1][N][Ring1][#C] | O=C1CSc2nnc4n21.c14ccccc1Br |
18038 | COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(SC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC14.c14ccc3cc1.CO2.S3C |
18039 | COC(=O)C1=C(C)NC(=O)CC1c1ccc(C(=O)OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)CC15.c15ccc4cc1.C34=O.CO2.O3C |
18040 | Oc1ccc(O)c(Sc2nnnn2-c2ccccc2)c1 | [O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Oc1ccc(O)c5c1.c14nnnn13.c13ccccc1.S45 |
18042 | Cc1cc(C(=O)NC(C)Cc2ccccc2)cc(C)c1N | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][N] | Cc1cc5cc(C)c1N.c16ccccc1.C4(C)C6.C35=O.N34 |
18043 | O=C(Nc1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c16nc[nH]c17.c15ccccc1.O=C26.C37=O.N24.N35 |
18044 | O=C1c2ccccc2C(O)(c2ncc[nH]2)N1c1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2C(O)(c2ncc[nH]2)N13.c13ccccc1 |
18045 | O=C1c2ccccc2C(O)(c2ncc[nH]2)N1Cc1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2C(O)(c2ncc[nH]2)N13.c14ccccc1.C34 |
18046 | CC(C)c1ccc(N2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][O][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | N15C(=O)c2ccccc2C1(O)c1ncc[nH]1.c14ccc5cc1.CC4C |
18047 | COC(=O)c1ccc(CNc2cccc(F)c2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c15cccc(F)c1.C36=O.CO3.C47.N45 |
18048 | CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1 | [C][C][O][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2oc8c7c2c1.c18ccccc1.C47=O.N4(C)C.CC5.O56 |
18049 | Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c5c1.n16nnc7n1.c17ccccc1.C4(=O)C6.N45 |
18050 | CC1CCN(c2nc3nonc3nc2N2CCC(C)CC2)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | c14nc2nonc2nc15.CC1CCN4CC1.N15CCC(C)CC1 |
18051 | Cc1cc(C)cc(NC(=O)c2c(C)nc3ccccn23)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16c(C)nc2ccccn12.Cc1cc5cc(C)c1.C46=O.N45 |
18052 | Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc2ccccn2c15.c16ccc(Cl)cc1.C35=O.N34.C46 |
18053 | COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.c15ccc(C)cc1.C2(=O)C3.N345.CO2 |
18055 | Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | c14nnc(C)n1NC3=O.Cc1cc(C)n4n1.c13ccccc1 |
18056 | COc1cccc(C(=O)Nn2c(C)nnc2-n2nc(C)cc2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | C4(=O)Nn1c5nnc1C.c13cccc4c1.n15nc(C)cc1C.CO3 |
18057 | Cc1ccc(S(=O)(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S(=O)(=O)Nn2c3nnc2C)cc1.n13nc(C)cc1C |
18058 | O=C(NC(O)C(=O)c1ccccc1)c1cccs1 | [O][=C][Branch2][Ring1][C][N][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1.C3(O)C5=O.c14cccs1.O=C24.N23 |
18059 | CCOC(=O)C1Cc2cc3c(cc2C1=O)CC(C(=O)OCC)C3=O | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=C][=O] | C18Cc2cc3c(cc2C1=O)CC9C3=O.C48=O.C59=O.CC6.O46.O57.C7C |
18060 | COC(=O)COc1cc(C)c2c(c1)oc(=O)c1ccccc12 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | c15cc(C)c2c(c1)oc(=O)c1ccccc12.C3(=O)C4.CO3.O45 |
18061 | CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][N][Cl] | c16cc2oc(=O)cc(C)c2cc1Cl.C3(=O)C5.CC4.O34.O56 |
18062 | COC(=O)COc1cc2oc(=O)c(Cl)c(C)c2cc1Cl | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring1][=N][Cl] | c15cc2oc(=O)c(Cl)c(C)c2cc1Cl.C3(=O)C4.CO3.O45 |
18064 | CC(=O)Oc1cc(OC(C)=O)c2c3c(c(=O)oc2c1)CCC3 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][#C][C][C][C][Ring1][#Branch2] | c16cc7c2c3c(c(=O)oc2c1)CCC3.CC4=O.C5(C)=O.O46.O57 |
18065 | c1coc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 | [C][=C][O][C][Branch2][Ring1][S][C][N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | c15nc6nc7n1.N16CCOCC1.N17CCOCC1.c1coc8c1.C48.N45 |
18066 | CC(C)C(=O)Nc1nnc(Cc2ccccc2F)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N] | c16ccccc1F.c14nnc5s1.CC(C)C3=O.N34.C56 |
18067 | CC(C)CC(=O)Nc1nnc(Cc2ccccc2F)s1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N] | c16ccccc1F.CC(C)CC3=O.c14nnc5s1.N34.C56 |
18068 | O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1 | [O][=C][Branch1][O][C][O][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] | c18ccc(F)cc1.c15ccccc1.c16nnc7s1.O=C3C4.O45.N36.C78 |
18069 | CC(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.c14nnc5s1.CC3=O.N34.C56 |
18070 | CCC(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.c14nnc5s1.CCC3=O.N34.C56 |
18071 | CC(C)(C)C(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.CC(C)(C)C3=O.c14nnc5s1.N34.C56 |
18072 | CCCC(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.c14nnc5s1.CCCC3=O.N34.C56 |
18073 | CC(C)C(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.c14nnc5s1.CC(C)C3=O.N34.C56 |
18074 | CC(C)CC(=O)Nc1nnc(Cc2ccc(F)cc2)s1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(F)cc1.CC(C)CC3=O.c14nnc5s1.N34.C56 |
18075 | O=C(Nc1nnc(Cc2ccc(F)cc2)s1)c1ccco1 | [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][O][Ring1][Branch1] | c17ccc(F)cc1.c14nnc6s1.c15ccco1.O=C35.N34.C67 |
18076 | CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][=C] | c16ccc2c(c1)OCO2.CC(C)(C)C4=O.c15nnc6s1.N45 |
18077 | O=C(Cc1ccccc1)Nc1ccc(Br)cn1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(Br)cn1.c14ccccc1.O=C2C4.N23 |
18079 | CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c15ccccc16.CC3=O.C46=O.N35 |
18080 | CC(=O)Nc1ccccc1C(=O)N1CC(C)OC(C)C1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N13CC(C)OC(C)C1.c14ccccc15.CC2=O.C35=O.N24 |
18081 | CC(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.N15CCC8CC1.c19ccccc1.CC4=O.C57=O.O46.C89 |
18082 | O=C(NCC1CCCO1)c1cc(Cl)ccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.C15CCCO1.O=C24.N23.C35 |
18083 | CC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c14c(Cl)cccc1Cl.CC1CCN3CC1.C34=O |
18084 | CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C][C] | N14CCc2ccccc2C1.c17ccc9cc18.C49=O.CC5.O57.O68.C6C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.