ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
44019 | O=C(C1CC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P] | N14CCN5CC1.c15nc7cs1.c17ccccc1.O=C46.C16CC1 |
44020 | COc1ccc(NC(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c18nc2ccccc2[nH]1.c16ccc7cc1.N15CCCC18.C45=O.CO6.N47 |
44021 | Cc1nc2ccccc2n1CCNS(=O)(=O)c1ccc(F)cc1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2ccccc2n15.S4(=O)(=O)c1ccc(F)cc1.C5C3.N34 |
44022 | CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][C][Ring1][O] | N13CCCC5C1.C5(=O)CC#N.CC4(C)C.C23=O.O24 |
44023 | Cc1cc(N2CCCC(C(N)=O)C2)nc(-c2ccccc2)n1 | [C][C][=C][C][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc3nc5n1.N13CCCC4C1.c15ccccc1.C4(N)=O |
44024 | O=S(=O)(NCC1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | O=S4(=O)c1ccc(S5(=O)=O)cc1.N15CCCC1.C16CC1.N34.C36 |
44025 | Cc1cc(C(C#N)c2ccc(F)cc2)n2ncnc2n1 | [C][C][C][=C][Branch1][P][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc3n2ncnc2n1.c14ccc(F)cc1.C34C#N |
44026 | CC(=O)NC1(c2ccccc2)CCN(c2nc(C)cc(C)n2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | C146CCN5CC1.c15nc(C)cc(C)n1.c16ccccc1.CC3=O.N34 |
44027 | CC1CCCCC1Nc1c2c(nc3ncnn13)CCCC2 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][Ring1][N] | c14c2c(nc3ncnn13)CCCC2.CC1CCCCC15.N45 |
44028 | Cc1ccc(CNc2c3c(nc4ncnn24)CCCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16c2c(nc3ncnn13)CCCC2.Cc1ccc7cc1.C57.N56 |
44029 | c1nc2nc3c(c(NCC4CCCCC4)n2n1)CCCC3 | [C][N][=C][N][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=C][N][=Ring1][P][C][C][C][C][Ring1][P] | c1nc2nc3c(c6n2n1)CCCC3.C17CCCCC1.N56.C57 |
44030 | c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3 | [C][N][=C][N][=C][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C][C][C][C][C][Ring1][#C] | c1nc2nc3c(c5n2n1)CCCC3.N15CCOCC1 |
44031 | CC1CN(c2c3c(nc4ncnn24)CCCC3)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c15c2c(nc3ncnn13)CCCC2.CC1CN5CC(C)O1 |
44032 | CC(C)CCNc1c2c(nc3ncnn13)CC(C)CC2 | [C][C][Branch1][C][C][C][C][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | c15c2c(nc3ncnn13)CC(C)CC2.CC(C)CC4.N45 |
44033 | COc1ccc(-c2cc(NCC3CC3)n3ncnc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c18cc6n2ncnc2n1.c14ccc8cc1.C17CC1.CO4.N56.C57 |
44034 | COc1ccc(-c2cc(NCc3cccs3)n3ncnc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c18cc6n2ncnc2n1.c14ccc8cc1.c17cccs1.CO4.N56.C57 |
44035 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnccn1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccc3cc1.c15cnccn1.O3C(F)(F)F.O=C25.N24 |
44036 | O=C(NCC1Cc2ccccc2O1)c1cc2ccccc2oc1=O | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.C16Cc2ccccc2O1.O=C35.N34.C46 |
44037 | O=C(Nc1nnc(CC(=O)N2CCCC2)s1)c1cnccn1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15nnc7s1.c16cnccn1.N14CCCC1.C7C4=O.O=C36.N35 |
44038 | Cc1nn(CC(=O)Nc2cccc3ncccc23)c(=O)c2ccccc12 | [C][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1] | Cc1nn6c(=O)c2ccccc12.c15cccc2ncccc12.C6C4=O.N45 |
44039 | Cc1cnc(C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | Cc1cnc8cn1.c16ccc9cc1.C17CCCCC1.C48=O.C59=O.N46.N57 |
44040 | CN(C(=O)c1ccc(NC(=O)c2cnccn2)cc1)C1CCCCC1 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1] | c18ccc5cc1.c17cnccn1.C16CCCCC1.CN36.C38=O.C47=O.N45 |
44041 | Cc1cnc(C(=O)Nc2cccc3ncccc23)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c15cccc2ncccc12.Cc1cnc6cn1.C46=O.N45 |
44042 | Cc1cnc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | Cc1cnc6cn1.c15ccc4cc1.O4C(F)(F)F.C36=O.N35 |
44043 | Cc1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | Cc1cnc5cn1.c16ccccc1.c17ccccc1.C4C67.C35=O.N34 |
44044 | O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13cc(Cl)ccc14.N14CCOCC1.c15cnccn1.O=C25.N23 |
44047 | O=C(NCc1ccc(N2CCCC2=O)cc1)c1cnccn1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16ccc7cc1.N17CCCC1=O.c15cnccn1.O=C35.N34.C46 |
44048 | O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cnccn1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17cn2ccccc2n1.c15cccc7c1.c16cnccn1.O=C46.N45 |
44049 | Cc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] | N15CCN4CC1C.Cc1cccc5c1.c14nnnn16.c16ccccc1 |
44050 | Fc1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Fc1ccc5cc1.N15CCN4CC1.c14nnnn16.c16ccccc1 |
44051 | FC(F)(F)c1ccc(CNc2nnnn2-c2ccccc2)cc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c14nnnn17.c17ccccc1.FC5(F)F.C36.N34 |
44053 | Clc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | Clc1cccc5c1.N15CCN4CC1.c14nnnn16.c16ccccc1 |
44054 | c1ccc(-n2nnnc2NC2CCCCCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | C14CCCCCC1.c1ccc5cc1.n15nnnc13.N34 |
44055 | Cc1cccc(NC(=O)CSc2nnnn2-c2cccnc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c17nnnn16.c16cccnc1.C3(=O)C4.N35.S47 |
44056 | CC(C)NC(=O)CSc1nnc(NC(=O)C2CC2)s1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O] | c19nnc7s1.C3(=O)C6.CC5C.C48=O.C18CC1.N35.S69.N47 |
44057 | O=C(CSc1nnc(NC(=O)C2CC2)s1)NC1CC1 | [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][Ring1][Ring1] | c19nnc6s1.O=C3C5.C48=O.C18CC1.C17CC1.S59.N46.N37 |
44058 | CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.CC(C)(C)C3=O.c17ccccc1.C47=O.N36.N45 |
44059 | Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)C(C)(C)C | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5ncc16.c17ccccc1.C4(=O)C(C)(C)C.C37=O.N35.N46 |
44060 | Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)C(C)(C)C | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5ncc16.c17ccccc1F.C4(=O)C(C)(C)C.C37=O.N35.N46 |
44061 | CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)nc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(F)cc1.CC(C)(C)C3=O.C47=O.N36.N45 |
44062 | O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)nc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C] | c16ccc5nc1.c18ccccc1.c17cccs1.O=C3C8.C47=O.N36.N45 |
44063 | O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)nc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c18ccccc1.c17ccccc1.O=C3C8.C47=O.N36.N45 |
44064 | Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)Cc1ccccc1 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc5ncc16.c17ccccc1.c18ccccc1.C4(=O)C8.C37=O.N35.N46 |
44065 | COc1ccccc1C(=O)Nc1ccc(NC(C)=O)cn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=N][Ring1][#Branch2] | c14ccccc17.c15ccc6cn1.C27=O.C3(C)=O.CO4.N25.N36 |
44066 | CC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1.CC3=O.C47=O.N36.N45 |
44067 | CC(=O)Nc1ccc(NC(=O)c2ccccc2F)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][S] | c16ccc5nc1.c17ccccc1F.CC3=O.C47=O.N36.N45 |
44068 | CC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(F)c1.CC3=O.C47=O.N36.N45 |
44069 | CC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][S] | c16ccc5nc1.c17ccccc1Cl.CC3=O.C47=O.N36.N45 |
44071 | CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(Cl)cc1.CC3=O.C47=O.N36.N45 |
44072 | CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][=C][Ring1][P] | c17ccc6nc1.c18cccc5c1.CCC3=O.C48=O.N37.N46.O5C |
44073 | CCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1.CCC3=O.C47=O.N36.N45 |
44074 | CCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][S] | c16ccc5nc1.c17ccccc1Cl.CCC3=O.C47=O.N36.N45 |
44075 | CCC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)nc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(Cl)c1.CCC3=O.C47=O.N36.N45 |
44076 | CCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)nc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(Cl)cc1.CCC3=O.C47=O.N36.N45 |
44077 | CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][P] | c17ccc6nc1.c18ccccc15.CCCC3=O.C48=O.N37.N46.O5C |
44078 | CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1.CCCC3=O.C47=O.N36.N45 |
44079 | CCCC(=O)Nc1cnc(NC(=O)c2ccccc2)cc1C | [C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C] | c16cnc5cc1C.c17ccccc1.CCCC3=O.C47=O.N36.N45 |
44080 | CCCC(=O)Nc1ccc(NC(=O)c2ccccc2F)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][S] | c16ccc5nc1.c17ccccc1F.CCCC3=O.C47=O.N36.N45 |
44081 | CCCC(=O)Nc1cnc(NC(=O)c2ccccc2F)cc1C | [C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][C] | c16cnc5cc1C.c17ccccc1F.CCCC3=O.C47=O.N36.N45 |
44082 | CCCC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(F)c1.CCCC3=O.C47=O.N36.N45 |
44083 | CCCC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(Cl)c1.CCCC3=O.C47=O.N36.N45 |
44084 | CCCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)nc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(Cl)cc1.CCCC3=O.C47=O.N36.N45 |
44085 | COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)cn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring1][=C] | c15ccccc19.c16ccc7cn1.c18ccco1.C39=O.C48=O.CO5.N36.N47 |
44086 | COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c16cccc%10c1.c17ccc8cn1.c19ccco1.C4%10=O.C59=O.CO6.N47.N58 |
44089 | O=C(Nc1ccc(NC(=O)c2ccco2)cn1)c1cccc(Cl)c1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15ccc6cn1.c18cccc(Cl)c1.c17ccco1.O=C38.C47=O.N35.N46 |
44090 | Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)c1cccs1 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc5ncc16.c17cccs1.c18cccs1.C37=O.C48=O.N35.N46 |
44091 | O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cn1.c18ccccc1.c17cccs1.O=C38.C47=O.N35.N46 |
44092 | O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc6cn1.c18cccc(F)c1.c17cccs1.O=C38.C47=O.N35.N46 |
44093 | O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc6cn1.c18ccc(F)cc1.c17cccs1.O=C38.C47=O.N35.N46 |
44094 | O=C(Nc1ccc(NC(=O)c2ccccc2F)cn1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring1][S][C][=C][C][=C][S][Ring1][Branch1] | c15ccc6cn1.c18ccccc1F.c17cccs1.O=C37.C48=O.N35.N46 |
44095 | O=C(Nc1ccc(NC(=O)c2cccs2)nc1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc5nc1.c18cccc(F)c1.c17cccs1.O=C38.C47=O.N36.N45 |
44098 | O=C(Nc1ccc(NC(=O)c2ccccc2)nc1)c1ccncc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc5nc1.c18ccccc1.c17ccncc1.O=C37.C48=O.N36.N45 |
44099 | O=C(Nc1ccc(NC(=O)c2ccccc2F)nc1)c1ccncc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc5nc1.c18ccccc1F.c17ccncc1.O=C37.C48=O.N36.N45 |
44100 | O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)nc1)c1ccncc1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc5nc1.c18ccc(F)cc1.c17ccncc1.O=C37.C48=O.N36.N45 |
44101 | Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)C | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | Cc1cc5ncc16.c17cccs1.C4(=O)C(C)C.C37=O.N35.N46 |
44102 | COc1ccccc1C(=O)Nc1ccc(NC(=O)C(C)C)cn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=N][Ring1][N] | c14ccccc17.c15ccc6cn1.C3(=O)C(C)C.C27=O.CO4.N25.N36 |
44103 | COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)cn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c16ccc7cn1.C4(=O)C(C)C.C38=O.CO5.N36.N47 |
44104 | CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1.CC(C)C3=O.C47=O.N36.N45 |
44105 | Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)C(C)C | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | Cc1cc5ncc16.c17ccccc1.C4(=O)C(C)C.C37=O.N35.N46 |
44106 | CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][S] | c16ccc5nc1.c17ccccc1Cl.CC(C)C3=O.C47=O.N36.N45 |
44107 | CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)nc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(Cl)c1.CC(C)C3=O.C47=O.N36.N45 |
44108 | CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)nc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(Cl)cc1.CC(C)C3=O.C47=O.N36.N45 |
44109 | Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C1CC1 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1cc5ncc16.c17cccs1.C37=O.C48=O.C18CC1.N35.N46 |
44111 | O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc6cn1.c18cccc(F)c1.O=C38.C47=O.C17CC1.N35.N46 |
44112 | O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc6cn1.c18ccc(F)cc1.O=C38.C47=O.C17CC1.N35.N46 |
44113 | Cc1ccc(C)c(-n2nnnc2SCC(=O)N2CCCC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.n15nnnc16.N13CCCC1.C4C3=O.S46 |
44114 | O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1Cl | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccc6cn1.c18ccccc1Cl.O=C38.C47=O.C17CC1.N35.N46 |
44115 | O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc6cn1.c18ccc(Cl)cc1.O=C38.C47=O.C17CC1.N35.N46 |
44116 | O=C(Nc1ccc(NC(=O)c2cccs2)nc1)c1cnccn1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16ccc5nc1.c17cnccn1.c18cccs1.O=C37.C48=O.N36.N45 |
44117 | O=C(Nc1ccc(NC(=O)c2cnccn2)cn1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cn1.c17cnccn1.c18ccccc1.O=C38.C47=O.N35.N46 |
44119 | O=C(Nc1ccc(NC(=O)c2ccccn2)cn1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cn1.c17ccccn1.c18ccccc1.O=C38.C47=O.N35.N46 |
44120 | Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1ccccn1 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc5ncc16.c18ccccc1.c17ccccn1.C38=O.C47=O.N35.N46 |
44121 | Cc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.n16nnnc17.C15CCCC1.C4C3=O.S47.N35 |
44122 | CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1 | [C][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15c4cc2c1ccn26.c16ccc(F)cc1.C34=O.CC5.O3C |
44124 | Cc1ccc(Cn2cccc(NC(=O)NCc3ccccc3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2] | n18cccc7c1=O.Cc1ccc9cc1.c1%10ccccc1.C45=O.C89.N47.N56.C6%10 |
44126 | Cc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1C | [C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1cc2cc(C#N)c6nc2cc1C.N14CCOCC1.C5C4=O.S56 |
44127 | CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)[nH]1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#C] | c15cc2c(ccn26)[nH]1.c16ccc(F)cc1.CC4C.C35=O.O34 |
44128 | COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][O][C][C][O][Ring1][N] | c16nc2cc3c(cc2cc1C#N)OCCO3.C4(=O)C5.CO4.S56 |
44129 | CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][O][C][C][O][Ring1][N] | c17nc2cc3c(cc2cc1C#N)OCCO3.C4(=O)C6.CC5C.O45.S67 |
44130 | CCN(CC)C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][O][C][O][Ring1][O] | c18nc2cc3c(cc2cc1C#N)OCO3.C4(=O)C7.N456.CC5.C6C.S78 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.