ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1929944 | Cn1cc(-c2ncnc3c2CCN(C(=O)c2cccn2C)CC3)cn1 | [C][N][C][=C][Branch2][Ring1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | c16ncnc2c1CCN4CC2.Cn1cc6cn1.c15cccn1C.C45=O |
1929945 | Cc1ccoc1C(=O)N1CCc2ncnc(-c3cnn(C)c3)c2CC1 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.Cc1ccoc15.c16cnn(C)c1.C45=O |
1929946 | Cc1ccc(C(=O)N2CCc3ncnc(-c4cnn(C)c4)c3CC2)o1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P][O][Ring2][Ring1][Branch2] | N15CCc2ncnc7c2CC1.Cc1ccc6o1.c17cnn(C)c1.C56=O |
1929947 | O=C(c1cccs1)N1CCc2ncnc(-c3ccncc3)c2CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.c16ccncc1.c15cccs1.O=C45 |
1929949 | O=C(CC1CC1)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc6c2CC1.c16ccc(F)cc1.O=C4C5.C15CC1 |
1929950 | COCC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc6c2CC1.c16ccc(F)cc1.C5C4=O.CO5 |
1929951 | COCCC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc6c2CC1.c16ccc(F)cc1.C5CC4=O.CO5 |
1929952 | NC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | [N][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc5c2CC1.c15ccc(F)cc1.NC4=O |
1929953 | CC(C)NC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N15CCc2ncnc7c2CC1.c17ccc(F)cc1.CC6C.C45=O.N46 |
1929954 | Cc1noc(C)c1CN1CCc2ncnc(-c3cccnc3)c2CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.Cc1noc(C)c15.c16cccnc1.C45 |
1929955 | c1ccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)nc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | N15CCc2ncnc7c2CC1.c1ccc6nc1.c17ccsc1.C56 |
1929956 | Cc1cccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N15CCc2ncnc7c2CC1.Cc1cccc6n1.c17ccsc1.C56 |
1929957 | O=S(=O)(C1CC1)N1CCc2ncnc(-c3ccsc3)c2CC1 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.O=S4(=O)C1CC1.c15ccsc1 |
1929958 | Cc1noc(C)c1CN1CCc2ncnc(-c3ccccc3)c2CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.Cc1noc(C)c15.c16ccccc1.C45 |
1929959 | O=C(c1ccnnc1)N1CCc2ncnc(-c3ccccc3)c2CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.c15ccnnc1.c16ccccc1.O=C45 |
1929960 | CC(=O)NCC(=O)N1CCc2ncnc(-c3ccccc3)c2CC1 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N15CCc2ncnc7c2CC1.c17ccccc1.C6C5=O.CC4=O.N46 |
1929961 | CN(C)C(=O)N1CCc2ncnc(-c3ccccc3)c2CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N15CCc2ncnc6c2CC1.c16ccccc1.CN4C.C45=O |
1929962 | O=C(C1CCOCC1)N1CCc2ncnc(-c3ccccc3)c2CC1 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc6c2CC1.C15CCOCC1.c16ccccc1.O=C45 |
1929963 | CN(C)c1ncnc2c1CCN(S(=O)(=O)c1cccs1)CC2 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C] | c14ncnc2c1CCN3CC2.S3(=O)(=O)c1cccs1.CN4C |
1929964 | CN(C)c1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | c14ncnc2c1CCN3CC2.c15cccc(C#N)c1.CN4C.C35=O |
1929965 | CN(C)c1ncnc2c1CCN(C(=O)C1CC=CC1)CC2 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=C] | c14ncnc2c1CCN3CC2.C15CC=CC1.CN4C.C35=O |
1929966 | COc1cccc(C(=O)N2CCc3ncnc(N(C)C)c3CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | N14CCc2ncnc6c2CC1.c15cccc7c1.C47=O.N6(C)C.CO5 |
1929967 | COc1ccc(C(=O)N2CCc3ncnc(N(C)C)c3CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N14CCc2ncnc6c2CC1.c15ccc7cc1.C47=O.N6(C)C.CO5 |
1929969 | O=C(C1CCCO1)N1CCc2ncnc(NC3CC3)c2CC1 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][C][C][Ring1][#C] | N14CCc2ncnc5c2CC1.C17CCCO1.O=C47.C16CC1.N56 |
1929970 | O=C(NC1CCCC1)N1CCc2ncnc(NC3CC3)c2CC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][C][C][Ring1][#C] | N15CCc2ncnc6c2CC1.C17CCCC1.O=C45.C18CC1.N47.N68 |
1929972 | CC(C)Nc1ncnc2c1CCN(C(=O)C1CC=CC1)CC2 | [C][C][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=C] | c15ncnc2c1CCN3CC2.C16CC=CC1.CC4C.C36=O.N45 |
1929974 | COc1ncnc2c1CCN(Cc1ccc(C)s1)CC2 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=C] | c13ncnc2c1CCN4CC2.c15ccc(C)s1.CO3.C45 |
1929975 | COc1ncnc2c1CCN(Cc1ccncc1)CC2 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | c13ncnc2c1CCN4CC2.c15ccncc1.CO3.C45 |
1929976 | CCc1cnc(N2CCc3ncnc(OC)c3CC2)nc1 | [C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1] | N15CCc2ncnc4c2CC1.c16cnc5nc1.CC6.O4C |
1929977 | CCOc1ncnc2c1CCN(Cc1cccs1)CC2 | [C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | c14ncnc2c1CCN5CC2.c16cccs1.CC3.O34.C56 |
1929978 | CCOc1ncnc2c1CCN(c1ncc(CC)cn1)CC2 | [C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][Ring1][C][C][C][=N][Ring1][Branch2][C][C][Ring1][#C] | c14ncnc2c1CCN5CC2.c15ncc6cn1.CC3.O34.C6C |
1929979 | Cc1ccc(N2CCc3ncnc(OC(C)C)c3CC2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | N16CCc2ncnc5c2CC1.Cc1ccc6nn1.C4(C)C.O45 |
1929980 | Cc1occc1C(=O)N1CCc2ncnc(NC3CCC3)c2CC1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.Cc1occc17.C16CCC1.C47=O.N56 |
1929981 | O=C(c1ccnnc1)N1CCc2ncnc(NC3CCC3)c2CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.c17ccnnc1.C16CCC1.O=C47.N56 |
1929982 | Cc1cc(C(=O)N2CCc3ncnc(NC4CCC4)c3CC2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | N15CCc2ncnc6c2CC1.Cc1cc8c(C)o1.C17CCC1.C58=O.N67 |
1929983 | NC(=O)N1CCc2ncnc(NC3CCC3)c2CC1 | [N][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.C16CCC1.NC4=O.N56 |
1929984 | CCN(C)c1ncnc2c1CCN(C(=O)C1CC=CC1)CC2 | [C][C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=C] | c15ncnc2c1CCN3CC2.C16CC=CC1.N45C.C36=O.CC4 |
1929985 | C=CCOCc1nnn2c1CN(C(=O)C1CCCO1)CC2 | [C][=C][C][O][C][C][N][=N][N][C][=Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c17nnn2c1CN3CC2.C16CCCO1.C=CC4.C36=O.O45.C57 |
1929986 | Cc1cncc(C(=O)N2CCn3nnc(COCC4CC4)c3C2)c1 | [C][C][=C][N][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | N15CCn2nnc9c2C1.Cc1cncc8c1.C58=O.C1%10CC1.C69.O67.C7%10 |
1929987 | O=C(c1ccc[nH]1)N1CCn2nnc(COCC3CC3)c2C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C] | N14CCn2nnc8c2C1.c17ccc[nH]1.O=C47.C19CC1.C58.O56.C69 |
1929988 | Cc1ccoc1C(=O)N1CCCn2nnc(COCC3CC3)c2C1 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][S] | N14CCCn2nnc8c2C1.Cc1ccoc17.C47=O.C19CC1.C58.O56.C69 |
1929989 | Cc1ccc(C(=O)N2CCCn3nnc(COCC4CC4)c3C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][S][O][Ring2][Ring1][#Branch1] | N15CCCn2nnc9c2C1.Cc1ccc8o1.C58=O.C1%10CC1.C69.O67.C7%10 |
1929992 | N#Cc1ccc2c(c1)C(O)c1ccccc1CS2 | [N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][=N] | N#Cc1ccc2c(c1)C(O)c1ccccc1CS2 |
1929994 | O=C(c1ccco1)N1CCCn2nnc(COCC3CC3)c2C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][S] | N14CCCn2nnc8c2C1.c17ccco1.O=C47.C19CC1.C58.O56.C69 |
1929995 | O=C(C1CCC1)N1CCn2c(COc3ncccn3)nnc2C1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][C][Branch1][O][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][Ring1][P] | N14CCn2c8nnc2C1.c16ncccn1.C17CCC1.O=C47.C58.O56 |
1929996 | CCS(=O)(=O)N1Cc2c(Cn3cccc3)nn(C(C)C)c2C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=C][C][Ring1][P] | N14Cc2c7nn6c2C1.CCS4(=O)=O.n15cccc1.C6(C)C.C57 |
1929997 | CC(C)OCc1nnc2n1CCN(C(=O)c1ccco1)CC2 | [C][C][Branch1][C][C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | c17nnc2n1CCN3CC2.c16ccco1.CC4C.C36=O.O45.C57 |
1929998 | C=CCOCc1nnc2n1CCN(Cc1c(C)noc1C)CC2 | [C][=C][C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C] | c16nnc2n1CCN5CC2.c17c(C)noc1C.C=CC3.O34.C46.C57 |
1929999 | O=C(c1cccnc1)N1CCCn2cnc(Cn3cccc3)c2C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][C][=N][C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][C][Ring1][S] | N14CCCn2cnc7c2C1.c15cccnc1.n16cccc1.O=C45.C67 |
1930001 | O=C(CO)N1CCCn2nnc(Cn3cccn3)c2C1 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][Ring1][S] | N14CCCn2nnc6c2C1.n15cccn1.O=C4CO.C56 |
1930002 | O=C1CCCN1Cc1nnc2n1CCCN(C(=O)c1ccco1)C2 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C] | c16nnc2n1CCCN3C2.O=C1CCCN15.c14ccco1.C34=O.C56 |
1930003 | Cc1cccc(CN2CCc3onc(Cn4cccc4)c3C2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][C][O][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][O][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | N15CCc2onc8c2C1.Cc1cccc7n1.n16cccc1.C57.C68 |
1930004 | O=S(=O)(C1CC1)N1CCc2onc(Cn3cccn3)c2C1 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][O][N][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Ring1][O][C][Ring1][#C] | N14CCc2onc6c2C1.O=S4(=O)C1CC1.n15cccn1.C56 |
1930005 | CCOCc1nn(C)c2c1CN(C(=O)c1ccno1)CC2 | [C][C][O][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][C][Ring1][=N] | c17nn(C)c2c1CN3CC2.c16ccno1.C36=O.CC4.O45.C57 |
1930006 | CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2 | [C][C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N] | c17nn6c2c1CN5CC2.c18ccco1.C19CC1.CC3.O34.C47.C69.C58 |
1930007 | CC(C)OCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2 | [C][C][Branch1][C][C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N] | c17nn6c2c1CN5CC2.c18ccco1.CC3C.C19CC1.O34.C47.C69.C58 |
1930008 | O=C(C1CC=CC1)N1CCn2c(CN3CCOCC3)nnc2C1 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][N][C][Ring1][S] | N14CCn2c7nnc2C1.N15CCOCC1.C16CC=CC1.O=C46.C57 |
1930009 | O=C(c1ccncc1)N1CCc2nnc(Cn3cccc3)n2CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][Ring1][O][C][C][Ring1][S] | N14CCc2nnc7n2CC1.c15ccncc1.n16cccc1.O=C45.C67 |
1930010 | CC(C)NC(=O)N1CCc2nnc(Cn3cccc3)n2CC1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][Ring1][O][C][C][Ring1][S] | N15CCc2nnc8n2CC1.n17cccc1.CC6C.C45=O.N46.C78 |
1930011 | O=C(c1cnccn1)N1CCc2nnc(Cn3cccn3)n2CC1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][Ring1][O][C][C][Ring1][S] | N14CCc2nnc7n2CC1.c15cnccn1.n16cccn1.O=C45.C67 |
1930012 | Cn1nc(COCC2CC2)c2c1CN(C(=O)CC1CC1)CC2 | [C][N][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][Ring1][N] | Cn1nc6c2c1CN3CC2.C3(=O)C8.C17CC1.C18CC1.C46.O45.C57 |
1930013 | COCc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2 | [C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][#C] | c15ncn2c1CN4CCC2.S4(=O)(=O)c1cccs1.CO3.C35 |
1930014 | CCOCc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][#C] | c16ncn2c1CN5CCC2.S5(=O)(=O)c1cccs1.CC3.O34.C46 |
1930015 | CCOCc1ncn2c1CN(C(=O)c1ccsc1)CCC2 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][=C] | c17ncn2c1CN3CCC2.c16ccsc1.C36=O.CC4.O45.C57 |
1930016 | O=C(c1ccc[nH]1)N1CCc2onc(COCC3CC3)c2C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][O][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=Ring1][O][C][Ring1][#C] | N14CCc2onc8c2C1.c17ccc[nH]1.O=C47.C19CC1.C58.O56.C69 |
1930017 | O=C(CC1CC1)N1CCc2onc(COc3ccccn3)c2C1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc7c2C1.c16ccccn1.O=C4C8.C18CC1.C57.O56 |
1930018 | O=C(c1ccc[nH]1)N1CCc2onc(COc3cccnc3)c2C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.c16cccnc1.c17ccc[nH]1.O=C47.C58.O56 |
1930019 | O=C(c1cccnc1)N1CCc2onc(COc3cccnc3)c2C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.c17cccnc1.c16cccnc1.O=C47.C58.O56 |
1930021 | Cn1cccc1C(=O)N1CCc2onc(COc3cccnc3)c2C1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.Cn1cccc17.c16cccnc1.C47=O.C58.O56 |
1930022 | COCc1ncn2c1CN(S(=O)(=O)c1cccc(F)c1)CC2 | [C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | c15ncn2c1CN4CC2.S4(=O)(=O)c1cccc(F)c1.CO3.C35 |
1930023 | COCc1ncn2c1CN(S(=O)(=O)c1cccc(OC)c1)CC2 | [C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][P] | c16ncn2c1CN5CC2.S5(=O)(=O)c1cccc4c1.CO3.C36.O4C |
1930024 | CCOCc1ncn2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c16ncn2c1CN5CC2.S5(=O)(=O)c1ccc(C)cc1.CC3.O34.C46 |
1930025 | CCOCc1ncn2c1CN(S(=O)(=O)c1cccc(C)c1)CC2 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c16ncn2c1CN5CC2.S5(=O)(=O)c1cccc(C)c1.CC3.O34.C46 |
1930026 | CCOCc1ncn2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c16ncn2c1CN5CC2.S5(=O)(=O)c1ccc(F)cc1.CC3.O34.C46 |
1930027 | O=C(Nc1ccccc1)N1CCn2cnc(COCC3CC3)c2C1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C] | N15CCn2cnc9c2C1.c18ccccc1.O=C45.C1%10CC1.N48.C69.O67.C7%10 |
1930028 | Cc1cccc(NC(=O)N2CCn3cnc(COCC4CC4)c3C2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | N16CCn2cnc%10c2C1.Cc1cccc9c1.C56=O.C1%11CC1.N59.C7%10.O78.C8%11 |
1930029 | Cc1ccc(NC(=O)N2CCn3cnc(COCC4CC4)c3C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | N16CCn2cnc%10c2C1.Cc1ccc9cc1.C56=O.C1%11CC1.N59.C7%10.O78.C8%11 |
1930030 | O=C(Nc1cccc(F)c1)N1CCn2cnc(COCC3CC3)c2C1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][C][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][#C] | N15CCn2cnc9c2C1.c18cccc(F)c1.O=C45.C1%10CC1.N48.C69.O67.C7%10 |
1930031 | c1ccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)nc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][NH1][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=Ring1][O][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | N17Cc2[nH]nc9c2C1.c1ccc8nc1.C1%10CC1.C78.C59.O56.C6%10 |
1930032 | Cc1cccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][NH1][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=Ring1][O][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | N17Cc2[nH]nc9c2C1.Cc1cccc8n1.C1%10CC1.C78.C59.O56.C6%10 |
1930033 | O=S(=O)(C1CC1)N1Cc2[nH]nc(COCC3CC3)c2C1 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][NH1][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=Ring1][O][C][Ring1][=C] | N16Cc2[nH]nc7c2C1.O=S6(=O)C1CC1.C18CC1.C47.O45.C58 |
1930034 | CNC(=O)c1cc2c(nc1N(C)C)CCN(c1ncccn1)CC2 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16cc2c(nc14)CCN5CC2.c15ncccn1.C36=O.N4(C)C.CN3 |
1930035 | CNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(N(C)C)nc2CC1 | [C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][S][C][C][Ring2][Ring1][Branch1] | N15CCc2cc9c8nc2CC1.C45=O.C69=O.C1%10CC1.N8(C)C.CN4.N67.C7%10 |
1930036 | CCn1c2c(ccc1=O)CC(NC(=O)C1CCCO1)CC2 | [C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][C] | n16c2c(ccc1=O)CC4CC2.C15CCCO1.C35=O.CC6.N34 |
1930037 | CCc1ccc2c(C3CN(S(C)(=O)=O)C3)ncn2c1 | [C][C][C][C][=C][C][=C][Branch1][P][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][N][=C][N][Ring1][=N][C][=Ring1][P] | c15ccc2c6ncn2c1.C16CN4C1.S4(C)(=O)=O.CC5 |
1930038 | Cn1cc(-c2ccc3c(C4CN(S(C)(=O)=O)C4)ncn3c2)cn1 | [C][N][C][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch1][P][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][N][=C][N][Ring1][=N][C][=Ring1][P][C][=N][Ring2][Ring1][=Branch1] | c17ccc2c6ncn2c1.Cn1cc7cn1.C16CN5C1.S5(C)(=O)=O |
1930039 | CC(C)C(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S] | N14CCCC(C2C(=O)Nc3ccccc32)C1.CC(C)C4=O |
1930040 | COCC(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S] | N14CCCC(C2C(=O)Nc3ccccc32)C1.C5C4=O.CO5 |
1930042 | CN1C(=O)CC(c2cnn(C)c2)C12CCN(c1ncc(F)cn1)CC2 | [C][N][C][=Branch1][C][=O][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | CN1C(=O)CC4C12CCN3CC2.c13ncc(F)cn1.c14cnn(C)c1 |
1930043 | COc1ncccc1CN1CCC(OC)C1Cc1ccccc1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ncccc16.N14CCC3C15.c17ccccc1.CO2.C46.O3C.C57 |
1930044 | COC1CCN(C(=O)c2cccn2C)C1Cc1ccccc1 | [C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCN3C16.c15cccn1C.c17ccccc1.C35=O.CO4.C67 |
1930045 | COC1CCN(C(=O)C2CCC2)C1Cc1ccccc1 | [C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCN3C16.c17ccccc1.C15CCC1.C35=O.CO4.C67 |
1930046 | COCCOC1CCN(C(=O)c2cccn2C)C1Cc1ccccc1 | [C][O][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCN3C18.c17cccn1C.c19ccccc1.C4C5.C37=O.CO4.O56.C89 |
1930047 | COCCOC1CCN(C(=O)C2CCC2)C1Cc1ccccc1 | [C][O][C][C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCN3C18.c19ccccc1.C17CCC1.C4C5.C37=O.CO4.O56.C89 |
1930048 | O=C(N1CCOCC1)N1CCC(OCC2CC2)C1Cc1ccccc1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCC6C17.N13CCOCC1.c19ccccc1.O=C34.C18CC1.O56.C58.C79 |
1930049 | CS(=O)(=O)NC1CCN(C(=O)CC2CC2)C1Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCN3C16.c18ccccc1.CS4(=O)=O.C3(=O)C7.C17CC1.N45.C68 |
1930050 | CC1=NC2(CCC(C(=O)NCc3ccco3)CC2)C(=O)N1C | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C] | CC1=NC2(CCC6CC2)C(=O)N1C.c17ccco1.C46=O.N45.C57 |
1930051 | Cn1nc(-c2ccccc2)c2c1CC1CN(C(=O)c3ccccc3)CC21 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][Ring1][=N] | Cn1nc6c2c1CC1CN4CC21.c16ccccc1.c15ccccc1.C45=O |
1930052 | Cn1nc(-c2ccccc2)c2c1CC1CN(Cc3nccs3)CC21 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][Ring1][O] | Cn1nc6c2c1CC1CN4CC21.c16ccccc1.c15nccs1.C45 |
1930053 | O=C(c1cccc(Cl)c1)N1CC2CC3C(CNS3(=O)=O)(C1)O2 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][C][Branch1][#Branch2][C][N][S][Ring1][Branch1][=Branch1][C][=O][=O][Branch1][Ring2][C][Ring1][N][O][Ring1][O] | N14CC2CC3C(CNS3(=O)=O)(C1)O2.c15cccc(Cl)c1.O=C45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.