ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
29864 | O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | c15ccc(F)cc1.N13CCN4CC1.c16cccc(Cl)c1.O=C35.C46=O |
29865 | COc1ccccc1C(CC#N)C1CCOC(C)(C)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][C][#N][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C13CCOC(C)(C)C1.c12ccccc14.C34CC#N.CO2 |
29867 | CCC(CC)NC(=O)c1ccc(OC)c(OC)c1 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.CCC5CC.C26=O.N25.O3C.O4C |
29868 | CCC(CC)NC(=O)c1cccc(OC)c1OC | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | c16cccc3c14.CCC5CC.C26=O.N25.O3C.O4C |
29869 | Cc1ccc2c(c1)c(-c1ccccc1)nc1nnnn12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][Ring1][S] | Cc1ccc2c(c1)c3nc1nnnn12.c13ccccc1 |
29870 | COC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][N][O][C][Branch1][C][C][=O] | c17c(C)cc5c(C)c16.C27=O.C3(C)=O.C4(C)=O.CO2.O35.O46 |
29873 | c1ccc2c(c1)nc(N1CCOCC1)c1nncn12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][Ring1][S] | c1ccc2c(c1)nc3c1nncn12.N13CCOCC1 |
29877 | Cc1ccnc(NC(=O)COc2ccc(Cl)c(C)c2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c15ccc(Cl)c(C)c1.Cc1ccnc6c1.C3(=O)C4.N36.O45 |
29878 | Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n(C(=O)C4)n1.c15ccccc1.C35=O.N34 |
29879 | CCNS(=O)(=O)c1ccc(OC)c(Br)c1 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc2c(Br)c1.CC3.N34.O2C |
29880 | CC(=O)Nc1ccccc1NC(=O)COc1ccccc1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc17.c15ccccc1C.C3(=O)C4.CC2=O.N26.N37.O45 |
29881 | O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccs1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c14ccc6cc1.c17ccncc1.c15cccs1.O=C35.N34.C67 |
29882 | CNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1Cl.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
29883 | Cc1cccc(C)c1NC(=O)c1cc2ccccc2o1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.Cc1cccc(C)c14.C35=O.N34 |
29885 | COc1ccc(S(=O)(=O)NC(C)C)cc1Br | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][Br] | c12ccc(S4(=O)=O)cc1Br.C3(C)C.CO2.N34 |
29886 | COc1cc(OC)cc(C(=O)Nc2cc(C)ccc2OC)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring2] | c14cc5cc8c1.c17cc(C)ccc16.C38=O.CO4.O5C.N37.O6C |
29887 | Cc1cc(Br)cc(C)c1NC(=O)c1cccnc1 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(Br)cc(C)c13.c14cccnc1.C24=O.N23 |
29889 | CCOc1cc(OCC)cc(C(=O)NCc2ccccc2)c1 | [C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16cc7cc9c1.c1%10ccccc1.C39=O.CC4.O46.O57.C5C.N38.C8%10 |
29890 | CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc2cc4ccc2oc1=O.c16ccccc1.N356.C37=O.CC5.O4C |
29891 | CC(C)(C)C1(C)OC(O)(C(Cl)(Cl)Cl)CC1=O | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][C][Ring1][O][=O] | C12(C)OC3(O)CC1=O.CC2(C)C.C3(Cl)(Cl)Cl |
29892 | CCOc1cc(OCC)cc(C(=O)Nc2c(C)cccc2C)c1 | [C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16cc7cc9c1.c18c(C)cccc1C.C39=O.CC4.O46.O57.C5C.N38 |
29894 | COc1ccc(NC(=O)c2cccs2)cc1Cl | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][Cl] | c14ccc5cc1Cl.c16cccs1.C36=O.CO4.N35 |
29896 | O=C(N1CCOCC1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CCN5CC1.N13CCOCC1.c15ccccc1.O=C34 |
29897 | COc1ccc(Br)cc1C(=O)Nc1nc(C)cs1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c13ccc(Br)cc15.c14nc(C)cs1.C25=O.CO3.N24 |
29899 | CCOc1cc(OCC)cc(C(=O)Nc2cccnc2)c1 | [C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cc7cc9c1.c18cccnc1.C39=O.CC4.O46.O57.C5C.N38 |
29902 | O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccc(Cl)cc1.O=C35.N34 |
29903 | O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccncc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17ccccc1.c16ccncc1.O=C46.N45 |
29905 | Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccncc2)no1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1onc3c14.c13ccccc1Cl.c14nc5no1.c15ccncc1 |
29906 | COC(=O)c1c(O)ccc(Oc2ccccc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][O][C] | c17c(O)ccc5c18.c16ccccc1.C37=O.C48=O.CO3.O56.O4C |
29907 | CC(=O)Nc1nnc(COc2ccc(C)cc2C)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][Ring1][#C] | c15ccc(C)cc1C.c16nnc7s1.CC3=O.N36.C47.O45 |
29908 | CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=Ring2][Ring1][Ring1][Ring1][#C] | c16sc(C)c2c(=O)n7nnc12.c18ccccc1.C46=O.C7C8.CC5.O45 |
29909 | O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1F | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14nnc6s1.c17ccccc1.O=C35.C6C7.N34 |
29910 | CCCc1ncc(C(O)c2ccc(OCC)cc2)n1C | [C][C][C][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][Ring1][S][C] | c15ncc6n1C.c17ccc4cc1.CCC5.C67O.O34.C3C |
29911 | Brc1ccccc1-c1nc(-c2cccnc2)no1 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O] | Brc1ccccc13.c13nc4no1.c14cccnc1 |
29913 | CCOC(=O)Cn1c(C)nc2c(C(=O)OCC)sc(C)c2c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][C][Branch1][C][C][=C][Ring1][O][C][Ring1][S][=O] | n18c(C)nc2c7sc(C)c2c1=O.C3(=O)C8.C47=O.CC5.O35.O46.C6C |
29914 | COc1ccccc1C(O)Cc1nc2ccccc2n1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c14nc2ccccc2n1C.c13ccccc15.C5(O)C4.CO3 |
29915 | Brc1cccc(-c2nc(-c3cccnc3)no2)c1 | [Br][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | Brc1cccc4c1.c14nc5no1.c15cccnc1 |
29916 | CCC(C)c1ccc(OCc2nnc(NC(C)=O)s2)cc1 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=C][Ring1][P] | c18ccc5cc1.c17nnc6s1.CCC8C.C3(C)=O.O45.C47.N36 |
29917 | Cc1ccc(OCc2nnc(NC(=O)Cc3ccccc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][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] | Cc1ccc6cc1.c18nnc7s1.c19ccccc1.C4(=O)C9.O56.C58.N47 |
29919 | Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][C][C][=N][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n15c(C)nc2ncnc6c21.Cc1ccc5cc1.c16ccccc1 |
29920 | CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c15ccc(Cl)cc1.c16nnc7s1.CC3=O.N36.C47.O45 |
29921 | CC(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)c5c(C)n26.c16ccccc1.CC3=O.C5(C)=O.O34 |
29923 | CC(C)C(=O)Nc1nnc(Cc2cccc(Br)c2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][=N] | c16cccc(Br)c1.c14nnc5s1.CC(C)C3=O.N34.C56 |
29924 | CCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][=Branch2] | c16c(C)[nH]c2cc(Br)c5cc12.C36=O.CC4.O34.O5C |
29925 | COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][=N][C][=Branch1][C][=O][O][C] | c16coc8c17.c18ccc5cc1.C36=O.C47=O.CO3.O5C.O4C |
29926 | CC1CN(CC(O)COCc2ccc3c(c2)OCO3)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c17ccc2c(c1)OCO2.CC1CN6CC(C)O1.C6C(O)C4.O45.C57 |
29927 | COC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=Branch1][C][=O][O][C] | c15coc7c16.c17ccc(C)cc1.C35=O.C46=O.CO3.O4C |
29928 | Cc1ccc(-n2cnc3ncnc(-c4ccccc4)c32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n15cnc2ncnc6c21.Cc1ccc5cc1.c16ccccc1 |
29930 | CCC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][#C] | C5(=O)n1nc(C)cc1C.c14ccc5cc1.CCC3=O.N34 |
29931 | COc1cc(NC(=O)N2c3ccccc3CC2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | N15c2ccccc2CC1C.c16cc9cc7c18.C45=O.CO6.N49.O7C.O8C |
29933 | O=c1c2ccccc2nc(-c2cccs2)n1-c1cnccn1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1] | O=c1c2ccccc2nc4n13.c13cnccn1.c14cccs1 |
29934 | CC(Cc1ccccc1)NC(=O)CN1CCCC1=O | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O] | c15ccccc1.N14CCCC1=O.CC3C5.C2(=O)C4.N23 |
29935 | O=C(COC(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccc(Cl)cc1.O=C5C4.C36=O.O34 |
29936 | COc1ccc(C(=O)COC(=O)c2ccc(N)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c17ccc(N)cc1.C6(=O)C4.C37=O.CO5.O34 |
29937 | COc1ccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c19ccc7cc1.C8(=O)C5.C39=O.C4(C)=O.CO6.O35.N47 |
29938 | CCOc1ccc(C(NC(C)=O)c2ccc(OC)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c19ccc6cc1.C789.C3(C)=O.CC4.O45.N37.O6C |
29939 | CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(C)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccccc16.c18ccc(C)cc1.N245.C27=O.C38=O.CC4.C5C.N36 |
29940 | Cn1cnnc1SCC(=O)NC(c1ccccc1)c1ccccc1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1cnnc17.c15ccccc1.c16ccccc1.C4C2=O.C356.S47.N23 |
29942 | CCOc1ccc(C(NC(C)=O)c2ccc(OC)c(OC)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c1%10ccc6c7c1.c15ccc9cc1.C89%10.C3(C)=O.CC4.O45.N38.O6C.O7C |
29943 | CC(=O)Nc1cc(-c2ccccc2)nn1Cc1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc7nn15.c17ccccc1.c16ccccc1.CC3=O.N34.C56 |
29944 | COc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c18ccc5c6c1.c14ccc7cc1.c17nc8no1.CO4.O5C.O6C |
29945 | Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc7cc1.c16ccccc18.c15cccc(C)n1.C37=O.C48=O.N36.N45 |
29947 | CCOC(=O)c1nc[nH]c1C(=O)N1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15nc[nH]c16.N13CCOCC1.C25=O.C36=O.CC4.O24 |
29948 | CC(=O)Nc1c(-c2ccccc2)c(C)nn1Cc1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c7c(C)nn15.c17ccccc1.c16ccccc1.CC3=O.N34.C56 |
29949 | CCOC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=Ring1][S][N] | c16cnc2cc7nn2c1N.c17ccc(Cl)cc1.C46=O.CC5.O45 |
29951 | CNc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 | [C][N][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15nc4nc6n1.N16CCOCC1.C3C(F)(F)F.CN5.O34 |
29952 | O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccncc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc16.N13CCOCC1.c15ccncc1.O=C25.C36=O.N24 |
29953 | Cc1cc(N2CCC(C)CC2)nc(-n2nc(C)cc2C)n1 | [C][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc3nc4n1.N13CCC(C)CC1.n14nc(C)cc1C |
29954 | Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][=N][Ring2][Ring1][Branch1] | c16ccc2nnc4n2n1.Cc1cc(C)nc5n1.C4(F)(F)F.S56 |
29955 | CNc1nc(NC)nc(-n2c(C(F)(F)F)nc3ccccc32)n1 | [C][N][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][Branch1] | n17c6nc2ccccc21.c14nc5nc7n1.C6(F)(F)F.CN4.N5C |
29959 | Cc1cccc(OCc2nnc(NC(=O)C(C)C)s2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][O][=C][Ring2][Ring1][Ring1][C] | Cc1cccc5c1C.c17nnc6s1.C3(=O)C(C)C.O45.C47.N36 |
29960 | Cc1ccccc1OCC(=O)Nc1ccccc1CO | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] | Cc1ccccc14.c15ccccc16.C3C2=O.O34.N25.C6O |
29961 | Cc1cccc(OCC(=O)NC(C)c2ccccc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c17ccccc1.C4C3=O.C67C.O45.N36 |
29962 | COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4cc1.C3(C)C.CO2.O34 |
29964 | O=C(COc1ccccc1)N1CCc2ccccc2C1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c15ccccc1.O=C3C4.O45 |
29966 | O=C(Nc1nccs1)c1ccc(NC(=O)C2CCCCC2)cc1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc6cc1.C17CCCCC1.c15nccs1.O=C38.C47=O.N35.N46 |
29967 | CC(C)C(=O)Nc1nnc(COc2ccccc2F)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C] | c15ccccc1F.c16nnc7s1.CC(C)C3=O.N36.C47.O45 |
29968 | O=C(COc1ccc(Br)cc1)NCc1ccc(F)cc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c16ccc(F)cc1.O=C2C3.O34.N25.C56 |
29969 | Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N14CCc2ccccc2C1.Cc1cccc6c1.C5C4=O.O56 |
29970 | COc1ccc(CC(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c17ccccc18.C9C3=O.C6C(C)C.C48=O.CO5.N37.N46 |
29971 | Cc1cc(NC(=O)C(C)C)ccc1NC(=O)c1cccs1 | [C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc4ccc15.C2(=O)C(C)C.c16cccs1.C36=O.N24.N35 |
29972 | COc1ccccc1OCC(O)Cn1c(C)nc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(C)nc2ccccc21.c14ccccc15.C3C(O)C6.CO4.O35 |
29974 | Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1cccc(C)c15.c14ccc(Br)cc1.C2(=O)C3.N25.O34 |
29976 | CC(C)(C)NC(=O)c1cccc(NC(=O)COc2ccccc2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c19cccc8c1.c16ccccc1.CC7(C)C.C4(=O)C5.C39=O.N37.N48.O56 |
29977 | CN(C)C(=O)COc1ccc(Br)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)C3.CN2C.O34 |
29978 | CCOC(=O)COc1ccc2oc(=O)cc(C)c2c1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2oc(=O)cc(C)c2c1.C3(=O)C5.CC4.O34.O56 |
29980 | CCOc1ccc(C(=O)NCc2cccnc2)cc1Br | [C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][Br] | c15ccc7cc1Br.c18cccnc1.C37=O.CC4.O45.N36.C68 |
29983 | COc1ccc(Cl)cc1C(=O)NCc1ccco1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c13ccc(Cl)cc15.c16ccco1.C25=O.CO3.N24.C46 |
29985 | CCc1c(C)c2ccc(OC(C)=O)c(C)c2oc1=O | [C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][O][O][C][Ring1][S][=O] | c15c(C)c2ccc4c(C)c2oc1=O.C3(C)=O.CC5.O34 |
29986 | O=C(COc1ccc(Br)cc1)NCc1ccncc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Br)cc1.c16ccncc1.O=C2C3.O34.N25.C56 |
29987 | COc1cc(NC(=O)COc2ccccc2C)cc(OC)c1 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15cc7cc8c1.c16ccccc1C.C3(=O)C4.CO5.N38.O46.O7C |
29991 | CC(Oc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN6CC1.c16ccc(F)cc1.c15ccccc1.CC4C3=O.O45 |
29992 | COc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P][O][C] | c13ccc7cc14.C5C(C)C.C6C(C)C.C27=O.N256.CO3.O4C |
29993 | COC(=O)c1cc(NC(=O)C2CCCC2)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | c18cc6cc9c1.C17CCCC1.C38=O.C57=O.C49=O.CO3.N56.O4C |
29994 | NC(=O)C1CCN(C(=O)c2cccc(Br)c2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C] | C14CCN3CC1.c15cccc(Br)c1.NC4=O.C35=O |
29995 | CCc1ccccc1N(CC(=O)NC)S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc15.C3C2=O.S4(C)(=O)=O.N345.CC6.N2C |
29996 | O=C(Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2S(=O)(=O)c1ccccc1.c13ccc(Cl)cn1.N23 |
29997 | O=C(Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2S(=O)(=O)c1ccccc1.c13cc(Cl)cc(Cl)c1.N23 |
29998 | CC(=O)Nc1ccccc1NC(=O)c1cccc(Br)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccccc15.c16cccc(Br)c1.CC2=O.C36=O.N24.N35 |
29999 | Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15ccc2c(c1)ncn2C.Cc1ccc6cc1.C46=O.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.