ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
33837 | O=C1c2ccccc2N2C(=O)c3ccccc3N3CCC1C32 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring2][Ring1][Ring2][C][Ring1][Branch1][Ring1][=C] | O=C1c2ccccc2N2C(=O)c3ccccc3N3CCC1C32 |
33840 | Cn1c(=O)c2c(NCc3ccccc3)cnnc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c5cnnc2n(C)c1=O.c16ccccc1.N45.C46 |
33841 | Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(O)c12 | [C][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Branch1][C][O][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1oc(C)c2c(=O)cc5cc(O)c12.c15ccc2c(c1)OCO2 |
33842 | COc1ccccc1C(=O)Oc1cccccc1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][Ring1][#Branch1][=O] | c14cccccc1=O.c13ccccc15.C25=O.CO3.O24 |
33843 | O=C(c1ccco1)N1CCCCC1c1cccnc1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N12CCCCC14.c14cccnc1.c13ccco1.O=C23 |
33844 | Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2cnc4nc2n(C)c1=O.N14CCOCC1 |
33845 | Cn1c(=O)c2cnc(N3CCCCC3)nc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2cnc4nc2n(C)c1=O.N14CCCCC1 |
33846 | COc1ccccc1NC1OC(=O)c2c1ccc(OC)c2OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | N6C1OC(=O)c2c1ccc4c25.c13ccccc16.CO3.O4C.O5C |
33847 | CCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
33848 | CCOC(=O)c1cc2c(nc1NC(C)=O)CC(C)(C)OC2 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | c17cc2c(nc16)CC(C)(C)OC2.C37=O.C4(C)=O.CC5.O35.N46 |
33849 | CC1(C)CC(=O)c2c(n3c(cc2=O)-c2ccccc2CC3)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch1] | CC1(C)CC(=O)c2c(n3c(cc2=O)-c2ccccc2CC3)C1 |
33850 | CC(=O)C(C)Oc1ccc2c(C)c(C)c(=O)oc2c1C | [C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N][C] | c14ccc2c(C)c(C)c(=O)oc2c1C.CC(=O)C3C.O34 |
33851 | CC(C)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C | [C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][N][Ring2][Ring1][Ring1][C] | c15nc2c(c(=O)n6c(=O)n2C)n1C.c17ccccc1.CC(C)C4.N45.C67 |
33852 | O=C(CCc1ccco1)N1CC2CC(C1)c1cccc(=O)n1C2 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N] | N13CC2CC(C1)c1cccc(=O)n1C2.O=C3CC4.c14ccco1 |
33853 | Cn1cnc2cc(NCc3nc4ccccc4n3C)ccc21 | [C][N][C][=N][C][=C][C][Branch1][P][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1cnc2cc6ccc21.c17nc2ccccc2n1C.N56.C57 |
33854 | C=CCn1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O | [C][=C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch2][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=O] | n15cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O.C=CC5 |
33856 | C=CCc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O | [C][=C][C][C][=C][Branch1][C][O][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][S][=O] | c15c(O)nc6[nH]c1=O.C4C2=O.C3(C)(C)C.C=CC5.S46.N23 |
33857 | Cc1cc(C)c2c(c1)OC(O)(C(F)(F)F)CC2=O | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][=O] | Cc1cc(C)c2c(c1)OC3(O)CC2=O.C3(F)(F)F |
33858 | c1ccc(C2CC(c3cccs3)=Nc3nnnn32)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c1ccc(C2CC(c3cccs3)=Nc3nnnn32)cc1 |
33859 | COc1cccc(N2CCN(C(=O)c3ccc(=O)oc3)CC2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | N16CCN4CC1C.c15cccc6c1.c17ccc(=O)oc1.C47=O.CO5 |
33860 | CCCc1nnc(NC(=O)Nc2ccccc2OC)s1 | [C][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring1][P] | c17ccccc15.c18nnc6s1.CCC8.C34=O.N36.N47.O5C |
33861 | Cc1ccc2cccc(SCC(=O)Nc3ccc(F)cc3)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc2cccc7c2n1.c16ccc(F)cc1.C5C4=O.S57.N46 |
33862 | COc1cc(C(=O)Nc2ccc3c(c2)ncn3C)cc(OC)c1OC | [C][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c18ccc2c(c1)ncn2C.c15cc9cc6c17.C49=O.CO5.N48.O6C.O7C |
33863 | CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N] | c16ccc(Cl)cc1Cl.c15nnc6o1.C3(=O)C4.CN3C.S45 |
33864 | COC(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | C2(=O)C1=C(C)NC(=O)NC13.c13c(F)cccc1Cl.CO2 |
33865 | COc1ccc(-c2nnc3sc(-c4cccnc4)nn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16nnc2sc7nn12.c15ccc6cc1.c17cccnc1.CO5 |
33866 | Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCOCC3)c12 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2c(=O)cc(C)n5c12.N14CCOCC1.C5C4=O |
33867 | COc1ccc2[nH]c3c(NCc4ccccn4)ncnc3c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2[nH]c3c7ncnc3c2c1.c18ccccn1.CO5.N67.C68 |
33869 | COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][N][=C][Ring1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2[nH]c3c6ncnc3c2c1.N16CC(C)OC(C)C1.CO5 |
33870 | CCOC(=O)CNc1nc(-c2ccncc2)nc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c16nc7nc2ccccc12.c17ccncc1.C3(=O)C5.CC4.O34.N56 |
33871 | CC(=O)c1c(C)nc2ccccc2c1NC(=O)c1ccc(F)cc1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15c(C)nc2ccccc2c14.c16ccc(F)cc1.CC5=O.C36=O.N34 |
33872 | COc1ccc2c(c1)c(=O)cc(C)n2CC(=O)NCc1ccco1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc2c(c1)c(=O)cc(C)n26.c17ccco1.C6C3=O.CO4.N35.C57 |
33873 | Cc1ccc(S(=O)(=O)Nc2ccccc2CNn2cnnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S3(=O)=O)cc1.c14ccccc15.C5Nn1cnnc1.N34 |
33874 | Clc1ccc2[nH]c3c(NCc4ccccn4)ncnc3c2c1 | [Cl][C][=C][C][=C][NH1][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Clc1ccc2[nH]c3c6ncnc3c2c1.c17ccccn1.N56.C57 |
33876 | CCC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C14CCOC(C)(C)C1.c15cccs1.CCC2=O.N234.C35 |
33877 | COc1ccccc1C1(CC#N)CCOC(C(C)C)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][C][#N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][N] | C145CCOC3C1.c12ccccc15.C4C#N.C3(C)C.CO2 |
33878 | COc1cccc(C2CC(c3ccccc3)=Nc3ncnn32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C][=C][Ring2][Ring1][Branch1] | c14cccc(C2CC(c3ccccc3)=Nc3ncnn32)c1.CO4 |
33879 | CC(C)C1Cc2c(sc3c2c2nncn2c2nncn32)CO1 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][=C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][=N][N][=C][N][Ring1][N][Ring1][Branch1][C][O][Ring2][Ring1][Ring1] | C14Cc2c(sc3c2c2nncn2c2nncn32)CO1.CC4C |
33882 | Clc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | n16ncc2c5ncnc21.Clc1ccc7cc1.N15CCOCC1.C67 |
33883 | Cc1cccc(NC(=O)c2coc(=O)c(Br)c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring1][P] | c15coc(=O)c(Br)c1.Cc1cccc4n1.C35=O.N34 |
33884 | COc1ccc(NC(=O)c2coc(=O)c(Br)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][Ring1][P] | c16coc(=O)c(Br)c1.c14ccc5cc1.C36=O.CO4.N35 |
33885 | COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15cc6n2ncnc2n1.c14ccc5cc1.c16ccccc1.CO4 |
33886 | COc1ccccc1NC(=O)COc1ccc(C(C)=O)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c14ccccc16.c15ccc7cc1.C2(=O)C3.C7(C)=O.CO4.N26.O35 |
33887 | CC1CN(c2ncnc3c2[nH]c2ccccc23)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c14ncnc2c1[nH]c1ccccc12.CC1CN4CC(C)O1 |
33888 | Cc1ccc(CNC(=O)c2c(N)n(N)c3nc4ccccc4nc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | c17c(N)n(N)c2nc3ccccc3nc12.Cc1ccc8cc1.C57=O.C68.N56 |
33889 | Clc1ccc(Cn2ncc3c(N4CCCC4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | n16ncc2c5ncnc21.Clc1ccc7cc1.N15CCCC1.C67 |
33890 | C=CCn1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1] | n17c(N)c6c2nc3ccccc3nc21.C15CCCC1.C=CC7.C46=O.N45 |
33891 | COC(=O)c1sc2nc(-c3ccco3)ccc2c1N | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Ring1][=C][N] | c15sc2nc6ccc2c1N.c16ccco1.C45=O.CO4 |
33892 | COc1ccccc1NC(=O)c1coc(=O)c(Br)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c15coc(=O)c(Br)c1.c13ccccc14.C25=O.CO3.N24 |
33893 | COc1cc2c(C(C)=O)c(C)oc2c2ccccc12 | [C][O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][O][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c13cc2c4c(C)oc2c2ccccc12.C4(C)=O.CO3 |
33894 | c1ccc2c(NCC3CCCO3)nc(-c3ccncc3)nc2c1 | [C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1ccc2c5nc7nc2c1.c17ccncc1.C16CCCO1.N45.C46 |
33895 | CC(CCc1ccco1)NC(=O)c1coc(=O)c(Br)c1 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.CC3CC5.c15ccco1.C24=O.N23 |
33896 | O=c1c(=Cc2cccnc2)sc2n1CN(c1ccc(F)cc1)CN=2 | [O][=C][C][=Branch1][#Branch2][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][N][Ring1][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=Ring1][=N] | O=c1c(=Cc2cccnc2)sc2n1CN3CN=2.c13ccc(F)cc1 |
33898 | NC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][Branch2][=C][Ring1][O][C][=Ring1][=C][N][C][C][C][C][Ring1][=Branch2] | c14sc2nc5c3c(c2c1N)CCCC3.c15ccco1.NC4=O |
33899 | Cc1cc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1 | [C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Cc1cc4c(C#N)c(=O)[nH]1.c14ccc3cc1.N3(C)C |
33900 | N#CCc1nc2c3c4c(sc3ncn2n1)CCCC4 | [N][#C][C][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][C][C][C][Ring1][N] | c15nc2c3c4c(sc3ncn2n1)CCCC4.N#CC5 |
33901 | O=C(CC(c1ccccc1)c1ccccc1O)N1CCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][Ring1][Branch1] | c14ccccc1O.O=C2CC34.c13ccccc1.N12CCCC1 |
33903 | O=C(c1coc(=O)c(Br)c1)N1CCOCC1 | [O][=C][Branch1][#C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c13coc(=O)c(Br)c1.N12CCOCC1.O=C23 |
33904 | CC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N | [C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][=Ring2][Ring1][C][N] | c15sc2nc6ccc2c1N.c16ccc2c(c1)OCO2.CC5=O |
33905 | Cc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1 | [C][C][=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][Ring2][Ring1][C] | n14cnc2sc(C)c(C)c2c1=O.Cc1cccc4c1 |
33907 | Nc1nc(NC(=O)c2ccccc2Cl)nn1-c1ccccc1 | [N][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccccc1Cl.c16ccccc1.C35=O.N34 |
33908 | NC(=O)c1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=Ring2][Ring1][C][N] | c14sc2nc6cc5c2c1N.c16ccco1.C5(F)(F)F.NC4=O |
33909 | COC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][Branch2][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][C][C][C][Ring1][=Branch2] | c15sc2nc(C)c3c(c2c1N)CCCC3.C45=O.CO4 |
33910 | COC(=O)CSc1sc(C(=O)OC)c(N)c1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][S][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][N][C][=Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c17sc5c(N)c16.C2(=O)C4.C6(F)(F)F.C35=O.CO2.S47.O3C |
33911 | Cc1cc(NC(=O)c2coc(=O)c(Br)c2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][=N][O][Ring1][S] | c15coc(=O)c(Br)c1.Cc1cc4no1.C35=O.N34 |
33912 | N#Cc1c(C(F)(F)F)cc(N2CCOCC2)n2c1nc1ccccc12 | [N][#C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][Ring1][S][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N#Cc1c4cc3n2c1nc1ccccc12.N13CCOCC1.C4(F)(F)F |
33913 | CCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O | [C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n15nc6c2ccccc2c1=O.c16ccccc1.C3(=O)CC5.CC4.N34 |
33914 | O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c13cccc(F)c1.O=C24.N23 |
33915 | Cc1oc2cc(OCC(N)=O)ccc2c(=O)c1-c1ccc(Cl)cc1 | [C][C][O][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1oc2cc4ccc2c(=O)c15.c15ccc(Cl)cc1.C3C(N)=O.O34 |
33916 | CC(C)NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n15nc6c2ccccc2c1=O.c16ccccc1.C3(=O)CC5.CC4C.N34 |
33917 | CC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 | [C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][O] | c14sc2nc3c(cc2c1N)C(=O)CCC3.CC4=O |
33918 | CC1(C)Cc2c(sc3ncn(Nc4ccccc4)c(=O)c23)CO1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][S][C][N][=C][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=C][C][O][Ring2][Ring1][=Branch1] | CC1(C)Cc2c(sc3ncn(Nc4ccccc4)c(=O)c23)CO1 |
33919 | CC(=O)c1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N | [C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=Ring2][Ring1][C][N] | c14sc2nc6cc5c2c1N.c16ccco1.C5(F)(F)F.CC4=O |
33920 | CC(=O)c1sc2nc(-c3ccco3)ccc2c1N | [C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Ring1][=C][N] | c14sc2nc5ccc2c1N.c15ccco1.CC4=O |
33921 | O=c1cc(-c2ccc(F)cc2)oc2ccc(F)cc12 | [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][#Branch1] | O=c1cc3oc2ccc(F)cc12.c13ccc(F)cc1 |
33922 | CCOC(=O)c1sc2nc(-c3ccco3)ccc2c1N | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Ring1][=C][N] | c16sc2nc7ccc2c1N.c17ccco1.C46=O.CC5.O45 |
33923 | CC1C2(O)CC(c3ccccc3)C(C#N)(C#N)C1(C#N)C(=O)N2 | [C][C][C][Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][P][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1C2(O)CC4C(C#N)(C#N)C1(C#N)C(=O)N2.c14ccccc1 |
33925 | O=C(NCc1cccnc1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c15cccnc1.O=C24.N23.C35 |
33927 | CC1CN(c2nc(-c3ccncc3)nc3ccccc23)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | c14nc5nc2ccccc12.CC1CN4CC(C)O1.c15ccncc1 |
33928 | CC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][=C] | c17c(C)oc2ccc5cc12.c16ccco1.CC7=O.C46=O.O45 |
33929 | O=C(CC(c1ccc(F)cc1)c1ccco1)NCc1ccco1 | [O][=C][Branch2][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(F)cc1.O=C2CC46.c14ccco1.c15ccco1.N23.C35 |
33931 | O=C(COC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.c15cccnc1.O=C4C3.C25=O.O23 |
33935 | O=C(Nc1cnc2ccccc2c1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cnc2ccccc2c1.c15coc(=O)c(Br)c1.O=C35.N34 |
33936 | C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][Branch1] | n17c(N)c6c2nc3ccccc3nc21.C5C(C)C.C=CC7.C46=O.O45 |
33937 | Nc1nc(NC(=O)CCc2ccccc2)nn1-c1ccccc1 | [N][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccccc1.c16ccccc1.C3(=O)CC5.N34 |
33938 | CC(=O)c1ccc(OCC(=O)Nc2ccc(OC(C)C)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c18ccc7cc1.C4C3=O.CC9=O.C5(C)C.O46.N38.O57 |
33939 | CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O | [C][C][N][C][Branch1][C][C][=N][C][=C][Branch2][Ring1][#Branch2][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] | n15c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O.CC5 |
33940 | CN(C)C(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n14nc5c2ccccc2c1=O.c15ccccc1.C3(=O)CC4.CN3C |
33941 | Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2ncccc2c1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ncccc2c1.Cc1cc(=O)oc(C)c15.C35=O.N34 |
33942 | CC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][C][=C][C][=C][N][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15c6nc2ccccn12.c16ccc2ccccc2c1.CC4=O.N45 |
33943 | Cc1[nH]c2ccccc2c(=O)c1SC(F)(F)C(F)F | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] | Cc1[nH]c2ccccc2c(=O)c14.C3(F)(F)C(F)F.S34 |
33944 | COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c13ccc6cc1.c15ccc(F)cc1.C6(=O)CC4.CO3.N45 |
33945 | N#Cc1c(-c2ccccc2)cn(-c2ccccc2)c1N | [N][#C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][N] | N#Cc1c4cn3c1N.c14ccccc1.c13ccccc1 |
33946 | N#Cc1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N | [N][#C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=Ring2][Ring1][C][N] | N#Cc1sc2nc5cc4c2c1N.c15ccco1.C4(F)(F)F |
33947 | COc1cccc(NC(=O)C2CCOC(C)(C)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P] | C16CCOC(C)(C)C1.c14cccc5c1.C36=O.CO4.N35 |
33948 | Nc1nc(NC(=O)Cc2ccccc2)nn1-c1ccccc1 | [N][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccccc1.c16ccccc1.C3(=O)C5.N34 |
33949 | COC(=O)c1cc(Br)c(=O)n(-c2nccs2)c1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][=N] | c14cc(Br)c(=O)n5c1.c15nccs1.C34=O.CO3 |
33950 | CC(=O)c1ccc(OCC(=O)N2CCc3ccccc32)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCc2ccccc21.c17ccc6cc1.C5C4=O.CC7=O.O56 |
33951 | CC(=O)c1ccc(OCC(=O)Nc2ccccc2Br)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16ccccc1Br.C4C3=O.CC7=O.O45.N36 |
33952 | Cc1cc(C)n(C(=O)CNC(=O)COc2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n(C(=O)C6)n1.c15ccccc1.C3(=O)C4.N36.O45 |
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