ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1921866 | CC(C)(C)OC(=O)N1CCCC1COc1cc(C#N)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2] | c16cc(C#N)ccn1.N13CCCC17.CC4(C)C.C23=O.O24.C57.O56 |
1921867 | CC(C)(C)OC(=O)N1CCCC1COc1ccccn1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | N13CCCC17.c16ccccn1.CC4(C)C.C23=O.O24.C57.O56 |
1921868 | CC(C)(C)OC(=O)N1CCCC1COc1ncccc1C#N | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ncccc1C#N.N13CCCC17.CC4(C)C.C23=O.O24.C57.O56 |
1921869 | CC(C)(C)OC(=O)N1CCCC1COc1ncccc1O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | c16ncccc1O.N13CCCC17.CC4(C)C.C23=O.O24.C57.O56 |
1921870 | CC(C)(C)OC(=O)N1CCCC1COc1nccs1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1] | N13CCCC17.c16nccs1.CC4(C)C.C23=O.O24.C57.O56 |
1921872 | CC(C)(C)OC(=O)N1CCCCC1CNc1nc2ncccc2[nH]1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ncccc2[nH]1.N14CCCCC18.CC5(C)C.C34=O.O35.C68.N67 |
1921873 | CC(C)(C)OC(=O)N1CCCCC1CNCC(=O)c1ccc[nH]1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | N13CCCCC18.c17ccc[nH]1.CC4(C)C.C6C7=O.C23=O.O24.C58.N56 |
1921875 | CC(C)(C)OC(=O)NCC1CCCCN1CC(=O)c1ccc[nH]1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | C18CCCCN16.c17ccc[nH]1.CC4(C)C.C6C7=O.C23=O.O24.N35.C58 |
1921876 | CC(c1cnccn1)N(C)C1CCCN(C(=O)OC(C)(C)C)C1 | [C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C16CCCN3C1.c17cnccn1.C4(C)(C)C.CC57.N56C.C23=O.O24 |
1921877 | CC(OC1CCN(C(=O)OC(C)(C)C)C1)c1cccs1 | [C][C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | C16CCN3C1.c17cccs1.C5(C)(C)C.CC47.C23=O.O46.O25 |
1921879 | CC(OCC1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1 | [C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][NH1][Ring1][Branch1] | C18CCN3C1.c17ccc[nH]1.C6(C)(C)C.CC47.C23=O.O45.C58.O26 |
1921880 | CC(OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1 | [C][C][Branch2][Ring1][O][O][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1] | C18CCN3CC1.c17ccccn1.C6(C)(C)C.CC47.C5C8.C23=O.O45.O26 |
1921881 | Cc1nccnc1S(=O)(=O)C1CCN(C(=O)OC(C)(C)C)C1 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | Cc1nccnc1S(=O)(=O)C1CCN3C1.C4(C)(C)C.C23=O.O24 |
1921882 | Cc1ccsc1C(=O)NCC1CCCN1C(=O)OC(C)(C)C | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccsc17.C18CCCN14.C5(C)(C)C.C37=O.C24=O.N36.C68.O25 |
1921883 | Cc1cc(C)nc(NCC2CCN(C(=O)OC(C)(C)C)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc7n1.C18CCN4CC1.C5(C)(C)C.C34=O.N67.C68.O35 |
1921884 | Cc1ccnc(OCC2CCCN2C(=O)OC(C)(C)C)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccnc7c1.C18CCCN14.C6(C)(C)C.C34=O.O57.C58.O36 |
1921885 | Cc1ccc([S+]([O-])C2CCCN(C(=O)OC(C)(C)C)C2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S+1][Branch1][C][O-1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Branch1] | Cc1ccc([S+]([O-])C2CCCN4C2)nc1.C5(C)(C)C.C34=O.O35 |
1921886 | Cc1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)C2CCN4C2)nn1.C5(C)(C)C.C34=O.O35 |
1921887 | Cc1ccc([S+]([O-])CC2CCCCN2C(=O)OC(C)(C)C)nn1 | [C][C][=C][C][=C][Branch2][Ring1][O][S+1][Branch1][C][O-1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc([S+]([O-])C6)nn1.C16CCCCN14.C5(C)(C)C.C34=O.O35 |
1921888 | Cc1ccc([S+]([O-])CC2CCN(C(=O)OC(C)(C)C)CC2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S+1][Branch1][C][O-1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc([S+]([O-])C6)nn1.C16CCN4CC1.C5(C)(C)C.C34=O.O35 |
1921889 | Cc1ccc(OCC2CCCCN2C(=O)OC(C)(C)C)nn1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring2][Ring1][Branch1] | Cc1ccc7nn1.C18CCCCN14.C6(C)(C)C.C34=O.O57.C58.O36 |
1921890 | Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][#Branch1] | Cc1ccc7nn1.C18CCN4CC1.C5CC8.C6(C)(C)C.C34=O.O57.O36 |
1921891 | Cc1ccnc([S+]([O-])C2CCCN(C(=O)OC(C)(C)C)C2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][N][S+1][Branch1][C][O-1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | Cc1ccnc([S+]([O-])C2CCCN4C2)c1.C5(C)(C)C.C34=O.O35 |
1921892 | Cc1ccc(OCC2CCCN2C(=O)OC(C)(C)C)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Ring2] | Cc1ccc7nc1.C18CCCN14.C6(C)(C)C.C34=O.O57.C58.O36 |
1921893 | Cc1nccnc1NCC1CCCN(C(=O)OC(C)(C)C)C1 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | Cc1nccnc16.C17CCCN3C1.C4(C)(C)C.C23=O.N56.C57.O24 |
1921894 | CC1CN(Cc2ccncc2)CCN1C(=O)OC(C)(C)C | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC1CN6CCN14.c17ccncc1.C5(C)(C)C.C34=O.C67.O35 |
1921895 | CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CC1CN3CCN15.c16ccncc1.C4(C)(C)C.C23=O.O24.C56 |
1921896 | COC(=O)c1ccc(Br)c2cccnc12 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c14ccc(Br)c2cccnc12.C34=O.CO3 |
1921897 | CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)n1ccc2c(Br)ccnc21.CC4(C)C.O34 |
1921899 | O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1Nc2ccccc2S(=O)(=O)N13.c14ccccc1.C34 |
1921901 | Cc1cccc(C(=O)Nc2nnc(CCN3CCOCC3)s2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.c16nnc8s1.N15CCOCC1.C47=O.C8C5.N46 |
1921903 | COCCc1nnc(NC(=O)c2cccc(Cl)c2)s1 | [C][O][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#C] | c16cccc(Cl)c1.c17nnc5s1.C4C7.C36=O.CO4.N35 |
1921904 | COCCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 | [C][O][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring1][S] | c16ccc(Cl)cc1Cl.c17nnc5s1.C4C7.C36=O.CO4.N35 |
1921905 | COCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 | [C][O][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c18ccc5c6c1.c19nnc7s1.C4C9.C38=O.CO4.N37.O5C.O6C |
1921906 | COCCc1nnc(NC(=O)c2ccccc2Cl)s1 | [C][O][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][#C] | c16ccccc1Cl.c17nnc5s1.C4C7.C36=O.CO4.N35 |
1921907 | COCCc1nnc(NC(=O)c2ccccc2Br)s1 | [C][O][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][S][Ring1][#C] | c16ccccc1Br.c17nnc5s1.C4C7.C36=O.CO4.N35 |
1921908 | CCCOCCc1nnc(NC(=O)c2ccccc2)s1 | [C][C][C][O][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | c18nnc6s1.c17ccccc1.CCC4.C5C8.C37=O.O45.N36 |
1921909 | CCCOCCc1nnc(NC(=O)c2ccc(C)cc2)s1 | [C][C][C][O][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#C] | c17ccc(C)cc1.c18nnc6s1.CCC4.C5C8.C37=O.O45.N36 |
1921910 | CCCOCCc1nnc(NC(=O)c2ccccc2Cl)s1 | [C][C][C][O][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][#C] | c17ccccc1Cl.c18nnc6s1.CCC4.C5C8.C37=O.O45.N36 |
1921911 | N#CCSc1nc(-c2ccco2)c2c(c1C#N)CCC2 | [N][#C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][O][C][#N][C][C][C][Ring1][Branch2] | c14nc5c2c(c1C#N)CCC2.c15ccco1.N#CC3.S34 |
1921912 | Cc1ccc(C2CC(=O)c3c(-c4ccccc4)n[nH]c3C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][C][Ring1][S][O][Ring2][Ring1][Branch1] | C15CC(=O)c2c6n[nH]c2C1.Cc1ccc5o1.c16ccccc1 |
1921913 | Cc1ccc(C2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][C][Ring1][S][O][Ring2][Ring1][Branch1] | C15CC(=O)c2nc6[nH]c2C1.Cc1ccc5o1.c16ccccc1 |
1921914 | CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2F)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C] | c17ccc(F)cc1F.N14CCN6CC1.CC5(C)C.C34=O.O35.C67 |
1921916 | O=C1NC2(CCN(C(=O)c3ccoc3)CC2)Nc2ncccc21 | [O][=C][N][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O=C1NC2(CCN4CC2)Nc2ncccc21.c15ccoc1.C45=O |
1921917 | c1ccc(-n2ncc3c(NCCc4nnc5n4CCC5)ncnc32)cc1 | [C][=C][C][=C][Branch2][Ring1][S][N][N][=C][C][=C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | n19ncc2c7ncnc21.c18nnc2n1CCC2.c1ccc9cc1.C6C8.N67 |
1921918 | CC(C)(C)OC(=O)N1CCC(Cn2cc(Br)cn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N14CCC7CC1.n16cc(Br)cn1.CC5(C)C.C34=O.O35.C67 |
1921919 | CCOC(=O)c1ccc2c(C)nn(-c3ccccc3)c2n1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring1][S] | c16ccc2c(C)nn7c2n1.c17ccccc1.C46=O.CC5.O45 |
1921920 | Cc1cc(-c2cc(C(=O)OC3CCCC3)c3c(C)noc3n2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][S][C][=C][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | c17cc6c2c(C)noc2n1.Cc1cc7c(C)o1.C15CCCC1.C46=O.O45 |
1921921 | CC(C)C(=O)N1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][P] | N14CCCN5CC1.c16n[nH]c2c1CCC2.CC(C)C4=O.C56=O |
1921922 | CC(C)(C)C(=O)N1CCN(C(C(N)=O)c2ccc(Cl)cc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCN4CC1.c15ccc(Cl)cc1.CC(C)(C)C3=O.C45C(N)=O |
1921923 | CCN1CCc2ccc(NC(=O)c3ccc(OCC4CC4)nc3)cc21 | [C][C][N][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | N18CCc2ccc9cc21.c1%10ccc7nc1.C5%10=O.C1%11CC1.CC8.N59.O67.C6%11 |
1921924 | Cc1nccn1-c1ncccc1NCc1cnc(C(C)(C)C)s1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | c16ncccc13.Cc1nccn16.c14cnc5s1.C5(C)(C)C.N23.C24 |
1921925 | O=c1c2ccoc2ccn1Cc1cc(F)cc2cccnc12 | [O][=C][C][C][=C][O][C][=Ring1][Branch1][C][=C][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c14cc(F)cc2cccnc12.O=c1c2ccoc2ccn13.C34 |
1921926 | CC(NC(c1ccccc1)c1ccccn1)c1ccncc1 | [C][C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc1.c14ccccn1.c15ccncc1.CC25.C346.N23 |
1921927 | O=C(NCc1cccc2ccccc12)C1CC(=O)N(C2CCCC2)C1 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | c16cccc2ccccc12.C15CC(=O)N7C1.C17CCCC1.O=C35.N34.C46 |
1921928 | CC(CO)NC(=O)C1(c2ccc(Cl)cc2)CCCC1 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c16ccc(Cl)cc1.C156CCCC1.CC4CO.C35=O.N34 |
1921929 | Cc1oc(-c2ccccc2)nc1Cn1nc2ccccn2c1=O | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n13nc2ccccn2c1=O.Cc1oc5nc14.c15ccccc1.C34 |
1921930 | O=C(Nc1nnc(-c2ccco2)s1)c1cnc(-c2ccco2)s1 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2] | c14nnc6s1.c15cnc7s1.c16ccco1.c17ccco1.O=C35.N34 |
1921931 | O=C(NCc1ccnc(-n2cccn2)c1)c1ccc(-n2cccc2)cc1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccnc7c1.c15ccc8cc1.n17cccn1.n18cccc1.O=C35.N34.C46 |
1921932 | CC1CC(OC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)C(=O)O1 | [C][C][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | CC1CC5C(=O)O1.c17cccc(Cl)c1.c16cc7[nH]n1.C46=O.O45 |
1921933 | c1ccc(-c2nnc(N3CCC4(CC3)OCCO4)s2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N15CCC2(CC1)OCCO2.c1ccc6cc1.c16nnc5s1 |
1921935 | COC1CCCC(OC(=O)C(C)NC(=O)CC2CCCC2)C1 | [C][O][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2] | C15CCCC6C1.C3(=O)C7C.C18CCCC1.C4(=O)C8.CO5.O36.N47 |
1921936 | O=C(NCCO)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][Branch1][N][C][C][O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN5CC1.c17ccccc1.S5(=O)(=O)C7.O=C36.C4CO.N34 |
1921937 | O=C(NCCCO)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN5CC1.c17ccccc1.S5(=O)(=O)C7.C4CCO.O=C36.N34 |
1921938 | Cc1ccc(NC(=O)Cn2ccnc2-c2cccnc2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1ccc4cc1Cl.n15ccnc16.c16cccnc1.C3(=O)C5.N34 |
1921939 | O=C(NC1CCN(c2ncnc3[nH]cnc23)CC1)C1CC2CCC1C2 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ncnc2[nH]cnc12.C16CCN5CC1.C17CC2CCC1C2.O=C47.N46 |
1921940 | O=c1n(Cc2cnn(-c3ccccc3)n2)nc2ccccn12 | [O][=C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][=C][C][=C][C][=C][N][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1n4nc2ccccn12.c15cnn6n1.c16ccccc1.C45 |
1921941 | O=C(CN1CCCS1(=O)=O)OC(c1ccccc1)c1ccccn1 | [O][=C][Branch1][=N][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | N14CCCS1(=O)=O.c16ccccc1.c15ccccn1.O=C2C4.C356.O23 |
1921944 | CCCc1nnc(NC(=O)c2cc(S(N)(=O)=O)c(C)s2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][S][Ring1][#Branch2][S][Ring2][Ring1][C] | c15cc(S(N)(=O)=O)c(C)s1.c16nnc4s1.CCC6.C35=O.N34 |
1921945 | COC1CCCN(C(=O)C2CCc3ccccc32)C1 | [C][O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][P] | C4(=O)C1CCc2ccccc21.C15CCCN4C1.CO5 |
1921946 | CC(Nc1ccc(Cl)cc1Cl)C(=O)N(C)Cc1cnn(C)c1 | [C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccc(Cl)cc1Cl.c16cnn(C)c1.CC3C2=O.N24C.N35.C46 |
1921947 | CC(C)(C)c1ccc(O)c(NC(=O)CN2CCCS2(=O)=O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][C] | c16ccc(O)c5c1.N14CCCS1(=O)=O.CC6(C)C.C3(=O)C4.N35 |
1921948 | Cc1ccn(-c2cccc(NC(=O)CCCc3ccccn3)c2)n1 | [C][C][C][=C][N][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | c17cccc5c1.Cc1ccn7n1.C4(=O)CCC6.c16ccccn1.N45 |
1921949 | CCC(=O)Nc1ccc(NCc2nc(-c3ccoc3)no2)cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C] | c16ccc7cc1C.c18nc9no1.c19ccoc1.CCC4=O.N46.N57.C58 |
1921951 | COC(=O)c1ccc(S(=O)(=O)N2CCCn3ncnc32)s1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][S][Ring1][P] | c16ccc(S5(=O)=O)s1.N15CCCn2ncnc21.C46=O.CO4 |
1921952 | Cc1noc(C)c1CN1CCN(c2nccs2)C(C)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][Ring1][N] | N13CCN4C(C)C1.Cc1noc(C)c15.c14nccs1.C35 |
1921953 | CCCCn1nnnc1CN1CCN(c2nccs2)C(C)C1 | [C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][Ring1][N] | N13CCN4C(C)C1.n15nnnc16.c14nccs1.CCCC5.C36 |
1921955 | CNc1snc(C)c1C(=O)N1CCN(CC(O)C(C)(C)C)CC1 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | c14snc(C)c15.N12CCN3CC1.C3C(O)C(C)(C)C.C25=O.CN4 |
1921956 | Cc1nc(C)c(C(=O)NCC2CCOc3ccccc3C2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][S][Ring2][Ring1][Branch1] | C17CCOc2ccccc2C1.Cc1nc(C)c6s1.C46=O.N45.C57 |
1921957 | CCCc1nnc(N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)o1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring1][S][O][Ring2][Ring1][Branch1] | c17nc2ccc(F)cc2[nH]1.N15CCC7CC1.c16nnc5o1.CCC6 |
1921958 | Cc1ccc(C(C(=O)NCc2c(C)n[nH]c2C)N(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c17c(C)n[nH]c1C.C46C3=O.N4(C)C.N35.C57 |
1921959 | O=C(CN1CCN(c2ncccn2)CC1)N1CC2CCCC2(CO)C1 | [O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2] | N13CC2CCCC26C1.N14CCN5CC1.c15ncccn1.O=C3C4.C6O |
1921960 | CN(C)C(C(=O)NCc1cc(F)c(F)c(F)c1)c1ccccc1F | [C][N][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cc(F)c(F)c(F)c1.c15ccccc1F.C35C2=O.CN3C.N24.C46 |
1921961 | CCOc1ncccc1CNc1cc(COC)ncn1 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][Ring2][C][O][C][=N][C][=N][Ring1][=Branch2] | c14ncccc18.c16cc7ncn1.CC2.O24.C58.N56.C37.O3C |
1921962 | O=C(C1CC1)N1CCC(C(=O)N2CC=CC2CO)CC1 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][O][C][C][Ring1][#C] | N13CCC6CC1.N14CC=CC17.O=C35.C15CC1.C46=O.C7O |
1921963 | NC(=O)c1ccc(OCCCn2ncn3cccc3c2=O)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][N][N][=C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Ring2] | n17ncn2cccc2c1=O.c16ccc5cc1.C4CC7.NC6=O.O45 |
1921964 | CCN1CC(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CC1=O | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=O] | N18CC6CC1=O.N14CCN5CC1.c15ncccc17.C46=O.C7(N)=O.CC8 |
1921965 | CC(C)CC(C(N)=O)n1cc(-c2cncnc2)nn1 | [C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][O] | CC(C)CC3C(N)=O.n13cc4nn1.c14cncnc1 |
1921966 | COc1ccc(C(O)CNC(c2cccs2)C2CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c13ccc8cc1.c16cccs1.C8(O)C4.C567.C17CC1.CO3.N45 |
1921967 | Cn1ccc2ccc(C(=O)N3CCN(CCn4cncn4)CC3)cc21 | [C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ccc2ccc7cc21.N15CCN6CC1.n18cncn1.C57=O.C6C8 |
1921968 | COC(=O)CC1CCN(c2nc(C)nc3sccc23)C1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=N][C][Branch1][C][C][=N][C][S][C][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring1][#C] | c15nc(C)nc2sccc12.C16CCN5C1.C4(=O)C6.CO4 |
1921969 | Cc1cccc2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)n(C)c12 | [C][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1cccc2cc6n(C)c12.N15CC2CCCC(C1)C(=O)N2.C56=O |
1921970 | CCn1nc(C)c(CNC(=O)C(c2ccc(F)cc2)N(C)C)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C] | n16nc(C)c7c1C.c18ccc(F)cc1.C3(=O)C58.N5(C)C.CC6.C47.N34 |
1921971 | COCc1cc(NCCCn2nc(C)c(Cl)c2C)ncn1 | [C][O][C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][=N][Ring2][Ring1][C] | n16nc(C)c(Cl)c1C.c17cc5ncn1.C4CC6.CO3.C37.N45 |
1921972 | CCc1ncc(C(=O)NC2CCCc3sc(C)nc32)cn1 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | N4C1CCCc2sc(C)nc21.c16ncc5cn1.C45=O.CC6 |
1921973 | CCc1nn2c(=O)cc(Cn3ccc4ccccc4c3=O)nc2s1 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c16nn2c(=O)cc7nc2s1.n15ccc2ccccc2c1=O.CC6.C57 |
1921974 | CCn1ccc(CN2C(=O)C(CC(=O)OC)Oc3ccccc32)n1 | [C][C][N][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][=N][Ring2][Ring1][=Branch1] | C7N1C(=O)C6Oc2ccccc21.n15ccc7n1.C6C4=O.CC5.O4C |
1921975 | COc1ccc(OC)c(CNC(=O)C(c2ccc(C)cc2)N(C)C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | c14ccc5c8c1.c19ccc(C)cc1.C3(=O)C79.N7(C)C.CO4.O5C.C68.N36 |
1921976 | O=c1cc(N2CCCC2)cnn1CCCCCCO | [O][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][O][C][C][C][C][C][C][O] | O=c1cc3cnn14.C4CCCCCO.N13CCCC1 |
1921977 | c1ccc(SCCNc2cc(C3CC3)ncn2)nc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] | c16cc8ncn1.c1ccc7nc1.C5C4.C18CC1.S57.N46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.