ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
31849 | COC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][Branch1][C][C][=C][Ring1][=C][C] | c17c5sc(C)c1C.C16CCCO1.C37=O.C46=O.CO3.N45 |
31850 | COc1cc(CO)ccc1OCc1ccc(Br)cc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13cc5ccc14.c16ccc(Br)cc1.CO3.C5O.O24.C26 |
31851 | CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C] | c15ccc6cc1C.c17ccccc1.C4(=O)C7.CC3=O.N35.N46 |
31852 | CCOC(=O)N1CCN(c2ccccc2F)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N14CCN6CC1.c16ccccc1F.C34=O.CC5.O35 |
31853 | Cc1cc(Cl)ccc1OC(C)C(=O)NCc1ccccn1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc(Cl)ccc14.c16ccccn1.C3(C)C2=O.O34.N25.C56 |
31854 | Cc1ccccc1CN1C2=NC(=O)CN2c2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13C2=NC(=O)CN2c2ccccc21.Cc1ccccc14.C34 |
31855 | CC(NS(=O)(=O)c1ccccc1)C1CC2CCC1C2 | [C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | S4(=O)(=O)c1ccccc1.C15CC2CCC1C2.CC35.N34 |
31858 | Cc1occc1C(=O)Nc1cccc(NC(=O)c2ccoc2C)c1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][#C] | c15cccc6c1.Cc1occc17.c18ccoc1C.C37=O.C48=O.N35.N46 |
31860 | COc1ccc(OCC(=O)c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc5cc1.c16ccc(F)cc1.C3C6=O.CO4.O35 |
31861 | CCn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1Cl.n17cc8cn1.C3(=O)C4.CC7.C68.N36.O45 |
31863 | CCOC(=O)Nc1nc(C)c(C(=O)OCC)s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][Ring1][O] | c17nc(C)c8s1.C24=O.C38=O.CC5.O25.N47.O36.C6C |
31865 | CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][Branch1][C][C][=C][Ring1][=C][C] | c18c6sc(C)c1C.C17CCCC1.C38=O.C47=O.CC5.O35.N46 |
31866 | CC(C)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(Cl)cc1.c15nnc4s1.C3(=O)C6.CC5C.N34 |
31867 | COc1ccc(C)cc1NS(=O)(=O)CC(C)C | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C] | c12ccc(C)cc14.S3(=O)(=O)CC(C)C.CO2.N34 |
31869 | Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | N13CCCN4CC1.Cc1ccccc15.c16ccccc1C.C35=O.C46=O |
31870 | CCOC(=O)c1ccccc1NC(=O)c1ccoc1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c16ccccc15.c17ccoc1C.C26=O.C37=O.CC4.O24.N35 |
31871 | Cc1occc1C(=O)Nc1c(Cl)cccc1Cl | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c13c(Cl)cccc1Cl.Cc1occc14.C24=O.N23 |
31872 | O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)OCO2 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14ccc(Cl)cc1F.O=C35.N34 |
31874 | COC(=O)c1sc(NC(=O)c2cnccn2)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][C][C] | c17sc6c9c1C.c18cnccn1.C37=O.C58=O.C49=O.CO3.N56.O4C |
31877 | COC(=O)c1cc(NC(=O)C2CCCO2)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][O][Ring1][Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | c18cc6cc9c1.C17CCCO1.C38=O.C57=O.C49=O.CO3.N56.O4C |
31878 | CCOC(=O)c1sc(NC(=O)C2CCCO2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][=Ring1][=N][C] | c18sc6nc1C.C17CCCO1.C38=O.C47=O.CC5.O35.N46 |
31880 | CCSc1nnc(NC(=O)c2ccc(C)o2)s1 | [C][C][S][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][S][Ring1][=C] | c17nnc5s1.c16ccc(C)o1.C36=O.CC4.S47.N35 |
31882 | CC(C)Cc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c18csc5n1.c16cnccn1.CC(C)C7.C46=O.N45 |
31884 | COC(=O)Nc1nc2ccc(Br)cc2s1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2ccc(Br)cc2s1.C34=O.CO3.N45 |
31885 | CC(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(S3(=O)=O)cc1.c15ccccc1.CC5C2=O.N3(C)C.N24 |
31886 | CCC(Oc1ccccc1)C(=O)NCc1ccco1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CCC3C2=O.c14ccccc1.c16ccco1.O34.N25.C56 |
31887 | CCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(N)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S][C] | c19c6sc8c1C.C17CCCO1.C39=O.C47=O.C8(N)=O.CC5.O35.N46 |
31890 | COc1ccc(CCC(=O)Nc2cccc(C(C)=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c15cccc6c1.C7CC3=O.C6(C)=O.CO4.N35 |
31891 | COC(=O)c1sccc1NC(=O)C1CC2CCC1C2 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C17CC2CCC1C2.c16sccc15.C36=O.C47=O.CO3.N45 |
31893 | O=C(C1CCCO1)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14ncccn1.C15CCCO1.O=C35 |
31895 | CC(=O)Nc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccc(C)cc1.C5C4=O.CC3=O.N37.O56.N48 |
31896 | CC(Oc1ccccc1)C(=O)NC1CCCc2ccccc21 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCCc2ccccc21.c15ccccc1.CC4C3=O.O45 |
31897 | Cc1cccnc1NC(=O)C(C)Oc1cccc(Cl)c1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1cccnc15.c14cccc(Cl)c1.C2(=O)C3C.N25.O34 |
31898 | O=C(c1ccccc1F)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccccc1F.N13CCN4CC1.c14ncccn1.O=C35 |
31899 | O=C(NCC1CCCO1)c1cc(Br)ccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Br)ccc1Cl.C15CCCO1.O=C24.N23.C35 |
31900 | Cc1occc1C(=O)Nc1ccc(NC(=O)c2ccoc2C)cc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][#C] | c15ccc6cc1.Cc1occc17.c18ccoc1C.C37=O.C48=O.N35.N46 |
31901 | Cc1cc(C)n2nc(-c3ccc(Cl)cc3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][=Ring1][P] | Cc1cc(C)n2nc4nc2n1.c14ccc(Cl)cc1 |
31902 | Cc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][C] | Cc1cc(C)c(C)c(S3(=O)=O)c1C.N13CCOCC1 |
31903 | CCS(=O)(=O)N1CCN(c2ccccc2F)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N13CCN4CC1.c14ccccc1F.CCS3(=O)=O |
31904 | Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cccnc1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(Cl)ccc14.c15cccnc1.C3(C)C2=O.O34.N25 |
31905 | CC(NC(=O)COc1ccccc1)C1CC2CCC1C2 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C17CC2CCC1C2.c15ccccc1.C3(=O)C4.CC67.N36.O45 |
31907 | CC(=O)Nc1ccc(OCC(=O)Nc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18ccccc1.C5C4=O.CC3=O.N37.O56.N48 |
31908 | CCC(Oc1ccccc1)C(=O)Nc1cc(C)on1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | CCC3C2=O.c14ccccc1.c15cc(C)on1.O34.N25 |
31909 | NC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S] | c15ccc4cc1.C3(=O)CC6.C16CCCC1.NC5=O.N34 |
31911 | COc1cc(CO)ccc1OCc1ccc(C)cc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13cc5ccc14.c16ccc(C)cc1.CO3.C5O.O24.C26 |
31912 | CC(Oc1cccc(Cl)c1)C(=O)N1CCOCC1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc(Cl)c1.N12CCOCC1.CC3C2=O.O34 |
31913 | COc1ccc(-n2c3c(cc(C(N)=O)c2=O)C(=O)CCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | n16c2c(cc5c1=O)C(=O)CCC2.c14ccc6cc1.C5(N)=O.CO4 |
31914 | Cc1cc(C)c(S(=O)(=O)n2cc(Br)cn2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1cc(C)c(S(=O)(=O)n2cc(Br)cn2)c(C)c1 |
31916 | COCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][S] | c17ccc(Cl)cc1.c16nnc5s1.C3(=O)C7.CO4.C46.N35 |
31918 | COc1ccc(CCC(=O)NCc2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c18ccc5cc1.C7CC3=O.CO4.N36.C68.O5C |
31919 | O=C(Nc1ccccc1F)C1CC1c1ccccc1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1F.c15ccccc1.C14CC15.O=C24.N23 |
31921 | O=C(Nc1ccc(Cl)cc1F)c1ccncc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc(Cl)cc1F.c14ccncc1.O=C24.N23 |
31922 | CCC(Oc1ccccc1)C(=O)NCc1cccnc1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | CCC3C2=O.c14ccccc1.c16cccnc1.O34.N25.C56 |
31923 | COc1cc(CO)cc(Cl)c1OCc1ccccc1F | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13cc5cc(Cl)c14.c16ccccc1F.CO3.C5O.O24.C26 |
31925 | Cc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c15cc(C)oc1C.C46C.C35=O.N34 |
31926 | CCn1cc(CNC(=O)Nc2ccc(Cl)cc2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][C] | n17cc8c(C)n1.c16ccc(Cl)cc1.C34=O.CC7.C58.N35.N46 |
31927 | NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | NS(=O)(=O)c1ccc4cc1.C15CCCO1.C35=O.N34 |
31929 | CCOC(=O)c1c(NC(C)=O)sc(C)c1CC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Branch1][C][C][=C][Ring1][#Branch2][C][C] | c16c5sc(C)c17.C26=O.C3(C)=O.CC4.O24.N35.C7C |
31933 | CCSc1nnc(NC(=O)C2CCCO2)s1 | [C][C][S][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][Ring1][=N] | c17nnc5s1.C16CCCO1.C36=O.CC4.S47.N35 |
31934 | NC(=O)c1c(NC(=O)CCCc2ccccc2)sc2c1CCCC2 | [N][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] | c15c4sc2c1CCCC2.C3(=O)CCC6.c16ccccc1.NC5=O.N34 |
31935 | COC(=O)c1sccc1NC(=O)C(C)Oc1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c17sccc16.C3(=O)C4C.C27=O.CO2.N36.O45 |
31936 | COc1ccc(CCC(=O)NCc2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c17ccc(F)cc1.C6CC3=O.CO4.N35.C57 |
31938 | Cc1ccc(C(=O)Nc2ccc(Br)cc2)o1 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][#C] | c14ccc(Br)cc1.Cc1ccc5o1.C35=O.N34 |
31941 | CCC(NC(=O)COc1ccc(Br)cc1)c1ccccc1 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Br)cc1.c16ccccc1.CCC56.C2(=O)C3.N25.O34 |
31942 | CC(Oc1cccc(Cl)c1)C(=O)NCC1CCCO1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c14cccc(Cl)c1.CC3C2=O.C16CCCO1.O34.N25.C56 |
31943 | CCOC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O] | c16nc(C)c7s1.C23=O.C47=O.N4(C)C.CC5.O25.N36 |
31946 | CCc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c14ccc(S3(=O)=O)cc1.N13CC(C)OC(C)C1.CC4 |
31947 | CCC(Oc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN6CC1.CCC4C3=O.c15ccccc1.c16ncccn1.O45 |
31948 | Cc1sc(NC(=O)c2cccnc2)c(C(=O)OC(C)C)c1C | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring2][C] | Cc1sc6c8c1C.c17cccnc1.C47=O.C38=O.C5(C)C.N46.O35 |
31949 | Cc1cccc(N2CCN(C(=O)c3cnccn3)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.N15CCN4CC1.c16cnccn1.C46=O |
31950 | CC1CC(C)CN(C(=O)c2c(F)cccc2F)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P] | CC1CC(C)CN3C1.c14c(F)cccc1F.C34=O |
31951 | O=C(Nc1ccc(Br)cc1F)c1cnccn1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13ccc(Br)cc1F.c14cnccn1.O=C24.N23 |
31952 | CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C(C)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][P][C] | c18c6sc7c1C.c19ccoc1C.C38=O.C49=O.C7(C)=O.CC5.O35.N46 |
31953 | O=c1ccccn1CCOc1ccc(Cl)cc1Cl | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.O=c1ccccn14.C4C2.O23 |
31956 | CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c18ccc4c5c1.c17cccc6c1.C3(=O)C8.CC7.N36.O4C.O5C |
31957 | Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccco2)c1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C][C] | Cc1cc(C)c(C)c(S4(=O)=O)c1C.c15ccco1.N34.C35 |
31958 | CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][P] | c17ccccc1F.c16nnc8s1.C5C4=O.CC3=O.N36.S58.N47 |
31959 | O=C(c1cccc(C(=O)N2CCOCC2)n1)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc6n1.N14CCOCC1.N13CCOCC1.O=C35.C46=O |
31960 | CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C] | c18ccc(C)cc19.C24=O.C35=O.CC6.O26.N48.N59.O37.C7C |
31961 | CCc1c(C)sc(NC(=O)C2CC2c2ccccc2)c1C(N)=O | [C][C][C][=C][Branch1][C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] | c17c(C)sc4c16.c18ccccc1.C15CC18.C35=O.C6(N)=O.CC7.N34 |
31962 | CCOc1ccc(NC(=O)COc2cccc(NC(C)=O)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc9cc1.c18cccc%10c1.C3(=O)C6.C4(C)=O.CC5.O57.N39.O68.N4%10 |
31964 | COc1ccc(CC(=O)NCc2cccs2)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][O][C] | c14ccc8cc15.c17cccs1.C8C3=O.CO4.N36.C67.O5C |
31965 | O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccn1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c14ccc(Cl)cc1.c13cc(Cl)ccn1.O=C2C4.N23 |
31966 | O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cccnc1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)cc1F.c14nc6cs1.c15cccnc1.O=C35.N34 |
31967 | COC(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc5cc1.c16ccc(C)o1.C37=O.C46=O.CO3.N45 |
31968 | O=C(CCc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c17ccccc1.N14CCOCC1.O=C3CC7.C46=O.N35 |
31969 | CCOc1cccc(NC(=O)Cc2cccs2)c1 | [C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c15cccc6c1.c17cccs1.C3(=O)C7.CC4.O45.N36 |
31970 | COc1ccccc1C(=O)n1nnc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C4(=O)n1nnc2ccccc21.c13ccccc14.CO3 |
31972 | CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][Ring1][Branch1] | c17c6sc2c1CCC2.c18ccoc1C.C37=O.C48=O.CC5.O35.N46 |
31973 | O=C(c1ccncc1)N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.c14ccncc1.c16ccccc1.O=C34.C56 |
31974 | COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] | c16c5sc2c1CC(C)(C)OC2.c17ccccc1.C36=O.C47=O.CO3.N45 |
31975 | CC(C)Nc1nc(SCC(N)=O)nc(N2CCOCC2)n1 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | c15nc6nc7n1.N16CCOCC1.C4C(N)=O.CC3C.N35.S47 |
31976 | CSc1nc(NC(C)C)nc(N2CCOCC2)n1 | [C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S] | c16nc4nc5n1.N15CCOCC1.C3(C)C.CS6.N34 |
31977 | Nn1c(Cc2ccccc2)nc2c3c(sc2c1=O)CCCC3 | [N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][S][=O][C][C][C][C][Ring1][#Branch2] | Nn1c4nc2c3c(sc2c1=O)CCCC3.c15ccccc1.C45 |
31978 | CCOC(=O)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.C16CCCN14.c18ccccc1.C36=O.C47=O.CC5.O35 |
31979 | CC(C)c1csc2nc3n(c(=O)c12)CCCCC3 | [C][C][Branch1][C][C][C][=C][S][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1][C][C][C][C][C][Ring1][#Branch2] | c14csc2nc3n(c(=O)c12)CCCCC3.CC4C |
31980 | COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | n16cnc2sc3c(c2c1=O)CCC3.c15cccc6c1.CO5 |
31981 | O=C(Cc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15c[nH]c2ccccc12.c14ccc2c(c1)OCO2.O=C3C5.N34 |
31982 | COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][S][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc(C#CC(C)(C)O)s1.c14ccc5cc1.C36=O.CO4.N35 |
31984 | CCOC(=O)c1c(NC(=O)CC)sc2c1CC(C(C)C)OC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][=C][Ring1][#Branch2][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring1][=Branch2] | c17c6sc2c1CC8OC2.C4(=O)CC.C37=O.C8(C)C.CC5.O35.N46 |
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