ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
44706 | O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CCCN13.c16ccccc1.c18ccco1.O=C27.C34=O.N25.C58.N46 |
44707 | COc1ccccc1NC(=O)N1CCCC1C(=O)NC(C)(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c15ccccc17.N13CCCC18.C6(C)(C)C.C23=O.C48=O.CO5.N27.N46 |
44708 | COc1ccccc1NC(=O)N1CCCC1C(=O)NC1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c15ccccc16.N13CCCC18.C17CCCC1.C23=O.C48=O.CO5.N26.N47 |
44709 | COc1ccccc1NC(=O)N1CCCC1C(=O)NC1CCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccccc16.N13CCCC18.C17CCCCC1.C23=O.C48=O.CO5.N26.N47 |
44710 | COc1ccccc1NC(=O)N1CCCC1C(=O)NCC1CCCO1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c15ccccc17.N13CCCC18.C19CCCO1.C23=O.C48=O.CO5.N27.N46.C69 |
44711 | COc1cccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c16cccc7c1.N14CCCC19.C18CCCCC1.C34=O.C59=O.CO6.N37.N58 |
44712 | COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c16cccc7c1.N14CCCC19.c18ccccc1.C34=O.C59=O.CO6.N37.N58 |
44713 | COc1cccc(NC(=O)N2CCCC2C(=O)NC(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c16cccc8c1.N14CCCC19.C34=O.C59=O.C7(C)C.CO6.N38.N57 |
44714 | O=C(NC1CCCC1)C1CCCN1C(=O)Nc1cccc(Cl)c1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.C17CCCN13.C16CCCC1.O=C27.C34=O.N26.N45 |
44715 | O=C(NCc1ccco1)C1CCCN1C(=O)Nc1cccc(Cl)c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.C17CCCN13.c18ccco1.O=C27.C34=O.N25.C58.N46 |
44716 | CC(C)CNC(=O)C1CCCN1C(=O)Nc1ccc(Cl)cc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C17CCCN13.CC(C)C5.C27=O.C34=O.N25.N46 |
44717 | O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccc(Cl)cc1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C17CCCN13.c18ccco1.O=C27.C34=O.N25.C58.N46 |
44719 | O=C(N1CCOCC1)N1CCC(n2nnc3ccccc32)CC1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n16nnc2ccccc21.N15CCC6CC1.N14CCOCC1.O=C45 |
44720 | O=C(NCc1ccccc1)N1CCC(n2nnc3ccccc32)CC1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n18nnc2ccccc21.N15CCC8CC1.c17ccccc1.O=C45.N46.C67 |
44721 | O=C(Nc1ccc(F)cc1)N1CCC(n2nnc3ccccc32)CC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n17nnc2ccccc21.c16ccc(F)cc1.N15CCC7CC1.O=C45.N46 |
44722 | O=C(c1ccccc1)N1CCC(n2nnc3ccccc32)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n16nnc2ccccc21.N14CCC6CC1.c15ccccc1.O=C45 |
44723 | O=C(c1ccc(F)cc1)N1CCC(n2nnc3ccccc32)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n16nnc2ccccc21.c15ccc(F)cc1.N14CCC6CC1.O=C45 |
44724 | Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2ccccc2)CC1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1ccc2c(c1)nnn25.C15CCN3CC1.c14ccccc1.C34=O |
44725 | Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2cccs2)CC1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | Cc1ccc2c(c1)nnn25.C15CCN3CC1.c14cccs1.C34=O |
44726 | Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2ccccc2C)CC1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | Cc1ccc2c(c1)nnn25.C15CCN3CC1.c14ccccc1C.C34=O |
44727 | Cc1cccc(C(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][N][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][Branch2] | n17nnc2cc(C)ccc21.Cc1cccc6c1.N15CCC7CC1.C56=O |
44728 | Cc1ccccc1C(=O)N1CCC(n2nnc3cc(F)ccc32)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S] | n16nnc2cc(F)ccc21.Cc1ccccc15.N14CCC6CC1.C45=O |
44729 | CC(OC(=O)c1ccco1)C(=O)NC1CCCC1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC4C3=O.c16ccco1.C15CCCC1.C26=O.O24.N35 |
44730 | CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C15CCCCC1.CC4C3=O.c16ccco1.C26=O.O24.N35 |
44731 | CC(OC(=O)c1ccco1)C(=O)NCc1ccccc1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.CC4C3=O.c16ccco1.C26=O.O24.N35.C57 |
44732 | CC(OC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.CC4C3=O.c16ccco1.C26=O.O24.N35.C57 |
44733 | COc1ccc(CNC(=O)C(C)OC(=O)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.C4(=O)C5C.c18ccco1.C38=O.CO6.C79.N47.O35 |
44735 | CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCC1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC(C)C4C3=O.c16ccco1.C15CCCC1.C26=O.O24.N35 |
44736 | CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | CC(C)C4C3=O.C15CCCCC1.c16ccco1.C26=O.O24.N35 |
44737 | CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c17ccccc1.c16ccco1.C26=O.O24.N35.C57 |
44740 | CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCC1 | [C][C][Branch1][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC(C)CC4C3=O.c16ccco1.C15CCCC1.C26=O.O24.N35 |
44741 | CCC(OC(=O)c1ccco1)C(=O)NC1CCCC1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CCC4C3=O.c16ccco1.C15CCCC1.C26=O.O24.N35 |
44742 | CCC(OC(=O)c1ccco1)C(=O)NCc1ccccc1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC4C3=O.c17ccccc1.c16ccco1.C26=O.O24.N35.C57 |
44743 | CCC(OC(=O)c1ccco1)C(=O)NCC1CCCO1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | CCC4C3=O.c16ccco1.C17CCCO1.C26=O.O24.N35.C57 |
44744 | COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.C59C4=O.c18ccco1.C17CCCC1.C38=O.CO6.O35.N47 |
44745 | O=C(COC(=O)c1ccco1)NCC1CCCO1 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c16ccco1.C17CCCO1.O=C3C4.C26=O.O24.N35.C57 |
44746 | CC(OC(=O)c1cccs1)C(=O)NCc1ccccc1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.CC4C3=O.c16cccs1.C26=O.O24.N35.C57 |
44747 | COc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.C4(=O)C5C.c18cccs1.C38=O.CO6.C79.N47.O35 |
44748 | CC(OC(=O)c1cccs1)C(=O)NCc1ccco1 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC4C3=O.c16cccs1.c17ccco1.C26=O.O24.N35.C57 |
44749 | CC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 | [C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.CC5C4=O.c17cccs1.C37=O.O35.N46.C68 |
44750 | CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c17ccccc1.c16cccs1.C26=O.O24.N35.C57 |
44751 | CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C)C4C3=O.c17ccc(F)cc1.c16cccs1.C26=O.O24.N35.C57 |
44752 | CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccco1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC(C)C4C3=O.c16cccs1.c17ccco1.C26=O.O24.N35.C57 |
44753 | CCC(OC(=O)c1cccs1)C(=O)NCc1ccccc1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC4C3=O.c17ccccc1.c16cccs1.C26=O.O24.N35.C57 |
44754 | CCC(OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.CCC4C3=O.c16cccs1.C26=O.O24.N35.C57 |
44755 | CCC(OC(=O)c1cccs1)C(=O)NCc1ccco1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CCC4C3=O.c16cccs1.c17ccco1.C26=O.O24.N35.C57 |
44756 | CCC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.CCC5C4=O.c17cccs1.C37=O.O35.N46.C68 |
44757 | O=C(OC(C(=O)NCC1CCCO1)c1ccc(F)cc1)c1ccco1 | [O][=C][Branch2][Ring1][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c18ccc(F)cc1.C48C3=O.C17CCCO1.c16ccco1.O=C26.O24.N35.C57 |
44758 | O=C(OC(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 | [O][=C][Branch2][Ring1][#Branch2][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1F.C47C3=O.C15CCCC1.c16ccco1.O=C26.O24.N35 |
44759 | CCCC(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=C] | c16nnc7s1.CCCC2=O.C5C3=O.C4(C)(C)C.N26.S57.N34 |
44760 | CC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | c16nnc8s1.CC(C)C3=O.C17CCCC1.C5C4=O.N36.S58.N47 |
44761 | CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | CC(C)(C)C3=O.c16nnc8s1.C17CCCC1.C5C4=O.N36.S58.N47 |
44762 | CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | CCC(C)C3=O.c16nnc8s1.C17CCCC1.C5C4=O.N36.S58.N47 |
44763 | O=C(CSc1nnc(NC(=O)C2CC2)s1)NC1CCCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1] | c19nnc6s1.C17CCCCC1.O=C3C5.C48=O.C18CC1.S59.N46.N37 |
44764 | O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)C1CC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C][C][C][C][Ring1][Ring1] | c16nnc8s1.N14CCCCC1.C5C4=O.O=C37.C17CC1.N36.S58 |
44765 | O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)C1CCC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C][C][C][C][C][Ring1][Ring2] | c16nnc8s1.N14CCCCC1.C5C4=O.C17CCC1.O=C37.N36.S58 |
44766 | CCC(C)C(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C] | CCC(C)C3=O.c16nnc7s1.N14CCCCC1.C5C4=O.N36.S57 |
44767 | CC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][S][Ring1][P] | N14C(C)CCCC1C.c16nnc7s1.C5C4=O.CC3=O.N36.S57 |
44768 | CC(C)(C)NC(=O)CSc1nnc(NC(=O)C2CCC2)s1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][Ring1][N] | c19nnc7s1.CC5(C)C.C3(=O)C6.C18CCC1.C48=O.N35.S69.N47 |
44769 | CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=C] | CC(C)(C)CC2=O.c16nnc7s1.C5C3=O.C4(C)(C)C.N26.S57.N34 |
44770 | CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | c16nnc8s1.C17CCCC1.C5C4=O.CC3=O.N36.S58.N47 |
44771 | CCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | c16nnc8s1.C17CCCC1.CCC3=O.C5C4=O.N36.S58.N47 |
44772 | CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c16nnc8s1.c17ccccc1.CC(C)C3=O.C5C4=O.N36.S58.N47 |
44773 | O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19nnc6s1.c17ccccc1.O=C3C5.C48=O.C18CC1.S59.N46.N37 |
44776 | CC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][P] | c17cccc(C)c1.c16nnc8s1.C5C4=O.CC3=O.N36.S58.N47 |
44777 | CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][P] | c17cccc(C)c1.c16nnc8s1.CCC3=O.C5C4=O.N36.S58.N47 |
44779 | CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C)s1 | [C][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][C][S][Ring1][P] | c17ccccc1C.c16nnc8s1.CCC3=O.C5C4=O.N36.S58.N47 |
44780 | CC(=O)Nc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][S][Ring2][Ring1][C] | c17cccc(C)c1C.c16nnc8s1.C5C4=O.CC3=O.N36.S58.N47 |
44781 | CC(=O)Nc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][C] | c17ccc(C)c(C)c1.c16nnc8s1.C5C4=O.CC3=O.N36.S58.N47 |
44782 | CCC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 | [C][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.CCC3=O.C5C4=O.N36.S58.N47 |
44784 | COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F | [C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14cnc6nc13.c15ccc(F)cc1F.c16ccccn1.CO4.O35 |
44786 | COc1ccccc1Sc1nc(-c2ccccn2)ncc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][O][C] | c15nc7ncc14.c13ccccc16.c17ccccn1.CO3.S56.O4C |
44787 | O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16nc2ccccc2[nH]1.c15ccc(Cl)c(Cl)c1.O=C35.N34.C46 |
44789 | O=C(c1cnc(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1 | [O][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cnc5nc16.c15ccccc1.c16ccccc1.N13CCOCC1.O=C34 |
44790 | CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1C(=O)Nc2ccccc2N13.c14ccccc1.C34=O |
44791 | CNC(=O)c1cnc(-c2cccnc2)nc1-c1ccccc1 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc5nc16.c15cccnc1.c16ccccc1.C34=O.CN3 |
44792 | CCNC(=O)c1cnc(-c2cccnc2)nc1-c1ccccc1 | [C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnc6nc17.c16cccnc1.c17ccccc1.C35=O.CC4.N34 |
44793 | CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC1C(=O)Nc2ccccc2N13.c14ccc(Cl)cc1.C34=O |
44794 | CC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | CC1C(=O)Nc2ccccc2N13.c14cccc5c1.C5(F)(F)F.C34=O |
44795 | CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | CC1C(=O)Nc2ccccc2N13.c14ccc(F)cc1F.C34=O |
44796 | Cc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][C][C][=C][Ring2][Ring1][Ring2] | N14c2ccccc2NC(=O)C1C.Cc1ccc5cc1.C45=O |
44797 | COc1cnc(-c2ccccn2)nc1N1CCOCC1 | [C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c13cnc5nc14.c15ccccn1.N14CCOCC1.CO3 |
44798 | CNC(=O)c1cnc(-c2ccncc2)nc1-c1ccccc1 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc5nc16.c15ccncc1.c16ccccc1.C34=O.CN3 |
44800 | CN(C)C(=O)c1cnc(-c2ccncc2)nc1-c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc5nc16.c15ccncc1.c16ccccc1.CN3C.C34=O |
44801 | COc1cnc(-c2ccccn2)nc1N1CCCC1 | [C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c13cnc5nc14.c15ccccn1.N14CCCC1.CO3 |
44802 | COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][C][C][#N] | c14ccnc5c1C#N.N15CCN6CC1.c16ccccc1.CO4 |
44803 | Nc1nnc2c(C(F)(F)F)nc3ccccc3n12 | [N][C][=N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][Ring1][=C] | Nc1nnc2c4nc3ccccc3n12.C4(F)(F)F |
44805 | Nc1nnc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n12 | [N][C][=N][N][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Nc1nnc2ccc3c5cc4nc3n12.C5(F)(F)F.C4(F)(F)F |
44807 | CN(C)S(=O)(=O)c1ccc(-n2cccc2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | S3(=O)(=O)c1ccc4cc1.n14cccc1.CN3C |
44808 | CN(C)c1ccn2c(nc3c(F)cccc32)c1C#N | [C][N][Branch1][C][C][C][C][=C][N][C][=Branch1][#C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Ring1][=C][C][#N] | c14ccn2c(nc3c(F)cccc32)c1C#N.CN4C |
44809 | Cn1c(-c2ccc(=O)[nH]c2)nc2cc(Cl)c(Cl)cc21 | [C][N][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][C] | Cn1c3nc2cc(Cl)c(Cl)cc21.c13ccc(=O)[nH]c1 |
44810 | O=c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c[nH]1 | [O][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][NH1][Ring1][O][=C][NH1][Ring1][P] | c14nc2cc(Cl)c(Cl)cc2[nH]1.O=c1ccc4c[nH]1 |
44811 | Cn1c(=O)c(Oc2ccc(F)cc2F)nc2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c(=O)c3nc2ccccc21.c14ccc(F)cc1F.O34 |
44812 | COc1ccc(Oc2nc3ccccc3n(C)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | c14nc2ccccc2n(C)c1=O.c15ccc6cc1.CO5.O46 |
44813 | Cc1cc(C)n2cc(-c3sccc3Cl)c(C(=O)N(C)C)c2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Cl][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2cc6c5c2n1.c16sccc1Cl.C45=O.N4(C)C |
44814 | C=CCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O | [C][=C][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | n17c(C)c5cc4c1=O.c16ccccc1.C=CC7.C5(C)=O.C36=O.N34 |
44815 | CC(Oc1cccc(Cl)c1)c1ccnc2ncnn12 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14cccc(Cl)c1.CC35.O34 |
44817 | O=C1N=C(NC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)=N1 | [O][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | O=C1N=C(N3)C(c2ccccc2)=N1.c15ccc(Cl)cc1.C34=O.N45 |
44821 | Cc1ccc([S+]([O-])CCNC(=O)Cc2ccc(Cl)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S+1][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc([S+]([O-])CC4)cc1.c15ccc(Cl)cc1.C3(=O)C5.N34 |
44822 | Cc1ccc(CC(=O)NCC[S+]([O-])c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | C4C[S+]([O-])c1ccc(C)cc1.Cc1ccc5cc1.C5C3=O.N34 |
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