ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35363 | CCCc1nc2c3cnn(-c4cccc(Cl)c4)c3ncn2n1 | [C][C][C][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c15nc2c3cnn6c3ncn2n1.c16cccc(Cl)c1.CCC5 |
35364 | CC(C)(C)c1nc2c3cnn(-c4ccc(Cl)cc4)c3ncn2n1 | [C][C][Branch1][C][C][Branch1][C][C][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c15nc2c3cnn6c3ncn2n1.c16ccc(Cl)cc1.CC5(C)C |
35365 | Cc1nc2ccc(F)cc2cc1C(=O)NCC1CCCO1 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc2ccc(F)cc2cc15.C16CCCO1.C35=O.N34.C46 |
35366 | Cc1nc2ccc(F)cc2cc1C(=O)N1CCc2ccccc21 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Cc1nc2ccc(F)cc2cc14.N13CCc2ccccc21.C34=O |
35367 | CCc1nc2c3cnn(-c4ccc(C)c(Cl)c4)c3ncn2n1 | [C][C][C][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | c15nc2c3cnn6c3ncn2n1.c16ccc(C)c(Cl)c1.CC5 |
35368 | Cn1c(=O)c2c(-c3ccccc3)n(Cc3cccnc3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)c2c6n4cc2n(C)c1=O.c16ccccc1.c15cccnc1.C45 |
35369 | Cc1cc(C(=O)NC(C)c2ccccc2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2cc(F)ccc2n1.c16ccccc1.C35=O.C46C.N34 |
35370 | CCOC(=O)N1CCN(c2ncnc3c2[nH]c2cc(C)ccc23)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c17ncnc2c1[nH]c1cc(C)ccc12.N15CCN7CC1.C45=O.CC6.O46 |
35371 | O=C(CSc1ncccn1)Nc1ncc(Cc2ccccc2)s1 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c18ncccn1.c15ncc6s1.c17ccccc1.O=C3C4.S48.N35.C67 |
35372 | CC(=O)Nc1nonc1NC(=O)c1ccc(C(C)(C)C)cc1 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.c14nonc15.C7(C)(C)C.CC2=O.C36=O.N24.N35 |
35373 | COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17nn(C)c(=O)c2ccccc12.c16ccc7cc1.C4(=O)C5.CO4.O56 |
35374 | CC(C)(C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1 | [C][C][Branch1][C][C][Branch1][C][C][C][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring1][#C][N][=Ring2][Ring1][C] | c15nc2c3cnn6c3ncn2n1.c16ccccc1.CC5(C)C |
35375 | COn1c(SCC(N)=O)nc2ccccc2c1=O | [C][O][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | COn1c4nc2ccccc2c1=O.C3C(N)=O.S34 |
35376 | O=C(CCc1ccccc1)Nc1ncc2c(n1)CCCC2=O | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O] | c14ncc2c(n1)CCCC2=O.c15ccccc1.O=C3CC5.N34 |
35377 | Oc1ccccc1-c1nc2c3cnn(-c4ccc(F)cc4)c3ncn2n1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c16nc2c3cnn5c3ncn2n1.Oc1ccccc16.c15ccc(F)cc1 |
35378 | CC1(C(=O)Nc2nc3c(s2)CCCC3)Cc2ccccc2C(=O)O1 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch1] | CC16Cc2ccccc2C(=O)O1.c15nc2c(s1)CCCC2.C46=O.N45 |
35379 | N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc6oc14.c16cccc(Cl)c1.c15cccnc1.N34.C35 |
35380 | CNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N | [C][N][C][O][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C][#N] | c15oc6nc1C#N.c16ccc3c4c1.CN5.O3C.O4C |
35381 | CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c13nc2c(c(=O)[nH]c(=O)n2C)n14.CN3C.C4CO |
35382 | O=C(Nc1ncc2c(n1)CCCC2=O)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ncc2c(n1)CCCC2=O.c15ccco1.O=C35.N34 |
35383 | O=C(OCc1c(Cl)cccc1Cl)c1ccccn1 | [O][=C][Branch1][#C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15c(Cl)cccc1Cl.c14ccccn1.O=C24.O23.C35 |
35384 | CCN1CCOC(CC(=O)Nc2ccccc2OC)C1=O | [C][C][N][C][C][O][C][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][C][=O] | N16CCOC7C1=O.c15ccccc14.C7C3=O.CC6.N35.O4C |
35385 | COC(=O)C(NC(=O)Nc1ccccc1C(F)(F)F)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccccc17.C7(F)(F)F.C34=O.CO2.N35.N46 |
35386 | Clc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Clc1ccc5cc1.c16ccncc1 |
35387 | CCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C | [C][C][C][N][C][=C][C][=Branch1][#C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][C] | n13cc2c(c14)c(=O)n(C)c(=O)n2C.c14cccc(C)c1.CCC3 |
35389 | N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc5oc13.N13CCC4CC1.c15ccco1.C4(N)=O |
35390 | CC12CN(C(=O)c3ccc(F)cc3)C3(C#N)CC1CCC23C | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Ring1][Branch2][C] | CC12CN4C3(C#N)CC1CCC23C.c15ccc(F)cc1.C45=O |
35391 | CC(C)c1nc2sc3c(N(C)CCO)ncnc3c2c2c1CCC2 | [C][C][Branch1][C][C][C][=N][C][S][C][=C][Branch1][Branch2][N][Branch1][C][C][C][C][O][N][=C][N][=C][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1] | c16nc2sc3c5ncnc3c2c2c1CCC2.CC6C.N45C.C4CO |
35392 | COC(=O)C(NC(=O)NC1CCCCC1C)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)C.C16CCCCC1C.C34=O.CO2.N35.N46 |
35394 | CSc1nnc2c3cnn(-c4ccc(F)cc4)c3ncn12 | [C][S][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c16nnc2c3cnn5c3ncn12.c15ccc(F)cc1.CS6 |
35395 | CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring2][Ring1][Branch1] | c15sc(C)c(C)c16.c17ccc8o1.C8CC4=O.C36=O.CC7.N45.O3C |
35396 | Cc1ccn2cc(-c3cccc(S(=O)(=O)N(C)C)c3)nc2c1 | [C][C][C][=C][N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccn2cc5nc2c1.c15cccc(S4(=O)=O)c1.N4(C)C |
35397 | Cc1cccc(C(=O)n2nc(C#N)c(C#N)c2N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C] | C3(=O)n1nc(C#N)c(C#N)c1N.Cc1cccc3c1 |
35398 | Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][N][C][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc4n25.c16ccco1.C5CO.N34.C36 |
35399 | Cc1cc(C(=O)Nc2ccccn2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc5c2cc(F)ccc2n1.c14ccccn1.C35=O.N34 |
35400 | N#Cc1nc(Cc2ccccc2)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc5oc14.c16ccccc1.c17cccnc1.C56.N34.C37 |
35401 | CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N14CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.c15ccc4cc1.CC5 |
35402 | N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N#Cc1nc6oc14.c15ccc(F)cc1.c16ccco1.N34.C35 |
35403 | c1cncc(-c2nnc3sc(C4CCCCC4)nn23)c1 | [C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16nnc2sc5nn12.c1cncc6c1.C15CCCCC1 |
35404 | Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc4n25.c16ccccc1.C5CO.N34.C36 |
35405 | CCC(CO)Nc1nc(C)nc2c1oc1ccccc12 | [C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14nc(C)nc2c1oc1ccccc12.CCC3CO.N34 |
35407 | CC(C)NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17nn(C)c(=O)c2ccccc12.c16ccc7cc1.CC5C.C46=O.N45 |
35408 | Cc1ccc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1][C] | N14CCCn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1ccc4cc1C |
35409 | N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16cccc(Cl)c1.c15ccco1.N34.C35 |
35410 | Cn1nc(-c2ccc(C(=O)N3CCCCC3)cc2)c2ccccc2c1=O | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | Cn1nc6c2ccccc2c1=O.c16ccc5cc1.N14CCCCC1.C45=O |
35411 | Cc1cc(C)nc(Nc2nc(-c3ccncc3)n[nH]2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.c15nc6n[nH]1.c16ccncc1.N45 |
35412 | N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5cc1.c14nc6cc7n1.c17ccccc1.C6(N)=O.O45 |
35413 | COc1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][S] | c14ccc2c(c1)[nH]c1c5ncnc12.N15CCCCC1.CO4 |
35414 | CCOC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][C] | c17nc(C)c2ccc(C)cc2n1.c18cnc6nc1C.C48=O.CC5.O45.N67 |
35415 | Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14cnc2ccccc2c1.Cc1cc(=O)oc(C)c15.C35=O.N34 |
35416 | Cc1ccc(-n2ncc3c2ncn2nc(-c4cccnc4)nc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | n15ncc2c1ncn1nc6nc21.Cc1ccc5c(C)c1.c16cccnc1 |
35417 | COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c17nc(C#N)c6o1.N16CCOCC1.CO4.O5C |
35419 | COC(=O)C(NC(=O)N1CCCCC1C)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)C.N14CCCCC1C.C34=O.CO2.N35 |
35421 | CCN1CCOC(CC(=O)Nc2ccc3c(c2)OCO3)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | c15ccc2c(c1)OCO2.N16CCOC7C1=O.C7C4=O.CC6.N45 |
35422 | Cc1ccc(Cl)cc1-n1ncc2c1ncn1cnnc21 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1] | n13ncc2c1ncn1cnnc21.Cc1ccc(Cl)cc13 |
35423 | Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N(C)C)cc2)n1 | [C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][=Ring2][Ring1][=Branch1] | Cc1cc6n5n1.c15ccc4cc1.c16ccccc1.C34=O.N3(C)C |
35424 | COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17cc6nc5n1.c14ccc7cc1.N15CCCCCC1.C6(N)=O.CO4 |
35427 | CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][O][C] | c17nc2ccccc2c(=O)n1OC.C3(=O)C6.N345.CC4.C5C.S67 |
35428 | O=C(Nc1ccc(Cl)cc1Cl)C1CC(=O)n2ncnc2N1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][=Branch1][C][=O][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][#Branch2] | C15CC(=O)n2ncnc2N1.c14ccc(Cl)cc1Cl.O=C35.N34 |
35429 | Cc1nc2ccc(F)cc2cc1C(=O)N1c2ccccc2CC1C | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | Cc1nc2ccc(F)cc2cc14.N13c2ccccc2CC1C.C34=O |
35430 | COc1ccc(CCn2c(C)c3c(C)nnc(C)c3c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][C][=C][Ring2][Ring1][Branch1][O][C] | n16c(C)c2c(C)nnc(C)c2c1C.c14ccc7cc15.C7C6.CO4.O5C |
35431 | CC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O | [C][C][Branch1][C][C][N][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][Ring2][=O] | N17CC23C=CC(O2)C6C3C1=O.c18ccccc1.CC7C.C46=O.O45.C58 |
35432 | Fc1ccc(-n2ncc3c2ncn2nc(-c4ccccc4)nc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Fc1ccc5cc1.c16ccccc1 |
35434 | Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][N][Ring1][=N][C][C][O][=C][Ring2][Ring1][=Branch1] | c15c2c(=O)n(C)c(=O)n(C)c2cn14.Cc1cccc5c1.C4CO |
35435 | CCOC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O][Ring1][#C] | C17C2C=CC3(CN8C(=O)C13)O2.C18CCCC1.C57=O.CC6.O56 |
35436 | Cc1cc(C)nc(Nc2nc(Cc3ccccc3)n[nH]2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc4n1.c15nc6n[nH]1.c17ccccc1.N45.C67 |
35437 | Fc1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1nc6nc21.Fc1ccc5cc1.c16cccs1 |
35438 | Cc1ccc2c(c1)[nH]c1c(N3CC(C)OC(C)C3)ncnc12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][N][=C][Ring1][=C][Ring2][Ring1][C] | Cc1ccc2c(c1)[nH]c1c4ncnc12.N14CC(C)OC(C)C1 |
35439 | CCc1nnc(NC(=O)CCC(=O)N2CCOCC2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][C] | C3(=O)CCC4=O.c16nnc5s1.N14CCOCC1.CC6.N35 |
35440 | Clc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1nc6nc21.Clc1ccc5cc1.c16ccco1 |
35441 | COC(=O)C(NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][C][C] | C3(=O)C6C(C)C.N15CCN7CC1.c17ccc(F)cc1.C45=O.CO3.N46 |
35442 | CCOC(=O)C1C2C=CC3(CN(C(C)CC)C(=O)C13)O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=C][Ring1][#Branch2][O][Ring1][=C] | C16C2C=CC3(CN7C(=O)C13)O2.C7(C)CC.C46=O.CC5.O45 |
35443 | Cc1ccc(C)c(Nc2nc3nonc3nc2N)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][C] | c14nc2nonc2nc1N.Cc1ccc(C)c5c1.N45 |
35444 | Fc1ccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1c6nnc21.Fc1ccc5cc1.c16ccco1 |
35445 | CC(C)CCNc1ncnc2c1[nH]c1ccccc12 | [C][C][Branch1][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14ncnc2c1[nH]c1ccccc12.CC(C)CC3.N34 |
35447 | COC(=O)C(NC(=O)N1CCC(C)CC1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.N14CCC(C)CC1.C34=O.CO2.N35 |
35448 | O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ncnc2sc3c(c12)CCCC3.c16ccco1.O=C46.N45 |
35449 | CCC(C)C(NC(=O)NC1CCCCC1C)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.C16CCCCC1C.C34=O.N35.N46.O2C |
35452 | CCOc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C18(C)Cc2ccccc2C(=O)O1.c16ccc7cc1.C48=O.CC5.O56.N47 |
35454 | CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(C)cc21 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | N3C1C(=O)N(C4)c2ccc(C)cc21.c14ccccc1.CC3=O |
35455 | CC1CN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c14nc2c([nH]1)c(=O)n(C)c(=O)n2C.CC1CN4CC(C)O1 |
35456 | COC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P][Ring1][=N][O][Ring1][P] | C16C2C=CC3(CN7C(=O)C13)O2.c17cccc(Cl)c1.C56=O.CO5 |
35457 | COC(=O)C(CC(C)C)NC(=O)N1CCC(C)CC1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | C2(=O)C5CC(C)C.N14CCC(C)CC1.C34=O.CO2.N35 |
35458 | CCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc3n2CCCN34)n(C)c1=O.c14ccccc1.CCC5 |
35459 | CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)c1ccccc1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc2c(c(=O)[nH]c(=O)n2C)n15.c14ccccc1.C5C4=O.CN3C |
35460 | CC(=O)Nc1ccc2c(c1)CN(c1cccc(C(C)=O)c1)CO2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][O][Ring1][S] | c14ccc2c(c1)CN5CO2.c15cccc6c1.CC3=O.C6(C)=O.N34 |
35461 | COC(=O)C(C)NC(=O)Nc1ccc(OC)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc5c6c1.C2(=O)C7C.C34=O.CO2.N37.N48.O5C.O6C |
35463 | c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1] | c16ncnc2scc8c12.c1ccc7nc1.c18cccs1.C57.N56 |
35464 | C=C1C2(C(=O)Nc3cccc(C)n3)CCC(C2)C1(C)C | [C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][C][Branch1][Ring2][C][Ring1][#C][C][Ring1][P][Branch1][C][C][C] | C=C1C26CCC(C2)C1(C)C.c15cccc(C)n1.C46=O.N45 |
35465 | Fc1ccc(-n2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1c6nnc21.Fc1ccc5cc1.c16ccncc1 |
35466 | CCOc1ccc2[nH]c3c(N4CCCCC4)ncnc3c2c1 | [C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2[nH]c3c7ncnc3c2c1.N17CCCCC1.CC5.O56 |
35468 | COc1ccccc1-c1nc(C#N)c(N2CCCC2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N] | c15nc(C#N)c4o1.c13ccccc15.N14CCCC1.CO3 |
35469 | CCOc1ccc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | N16CCCn2c1nc1c2c(=O)[nH]c(=O)n1C.c15ccc6cc1.CC4.O45 |
35470 | CC(C)CSc1nnc2c3cnn(-c4ccc(F)cc4)c3ncn12 | [C][C][Branch1][C][C][C][S][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c17nnc2c3cnn6c3ncn12.c16ccc(F)cc1.CC(C)C5.S57 |
35471 | COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][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] | C16C(=O)NC2CCCCC2N14.c15ccccc1.C3(=O)C6.C45=O.CO3 |
35472 | CCOC(=O)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12 | [C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#C][Ring1][Branch2] | c18c9[nH]c2cc7ccc12.C35=O.C49=O.CC6.O36.N58.O4C.O7C |
35473 | CCOc1ccc(NC(=O)NC(C(=O)OC)C(C)C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c16ccc8cc1.C7(C2=O)C(C)C.C34=O.CC5.O56.N38.N47.O2C |
35474 | CC(=O)NC1C(=O)N(CC(C)C)c2ccc(C)cc21 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][#C] | N3C1C(=O)N(CC(C)C)c2ccc(C)cc21.CC3=O |
35475 | CC1(C)CC(=O)c2cnc(NC(=O)c3cccs3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring2] | CC1(C)CC(=O)c2cnc5nc2C1.c16cccs1.C46=O.N45 |
35476 | CCN1CCOC(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] | N15CCOC6C1=O.c14cccc7c1.C6C3=O.C7(F)(F)F.CC5.N34 |
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