ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
33342 | Cc1cc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc(C)c1Cl | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1cc5cc(C)c1Cl.c16ccc7cc1.C4C3=O.C7(N)=O.O45.N36 |
33343 | CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C][C] | c16ccc9cc17.c1%10ccc(C)cc1.C39=O.CC4.O46.N38.C8%10.O57.C5C |
33344 | CCOc1ccc(C(=O)NCC2CCCO2)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][O][C][C] | c16ccc9cc17.C1%10CCCO1.C39=O.CC4.O46.N38.C8%10.O57.C5C |
33346 | CCOc1ccc(C(=O)NC(C)C)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][O][C][C] | c15ccc8cc16.C28=O.C7(C)C.CC3.O35.N27.O46.C4C |
33347 | CCOc1ccc(C(=O)NCC(C)C)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][O][C][C] | c15ccc8cc16.C7C(C)C.C28=O.CC3.O35.N27.O46.C4C |
33349 | CCOc1ccc(C(=O)NC(C)(C)C)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][O][C][C] | c15ccc8cc16.C7(C)(C)C.C28=O.CC3.O35.N27.O46.C4C |
33350 | CCOc1ccc(C(=O)NC(C)CC)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Ring1][=N][O][C][C] | c15ccc8cc16.C7(C)CC.C28=O.CC3.O35.N27.O46.C4C |
33351 | COc1ccc(-c2nc(-c3ccccn3)n[nH]2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc7cc15.c17nc6n[nH]1.c16ccccn1.CO4.O5C |
33352 | COc1cc(-c2n[nH]c(-c3ccccn3)n2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c18n[nH]c7n1.c17ccccn1.CO4.O5C.O6C |
33353 | Oc1ccc(-c2n[nH]c(-c3ccc(O)cc3)n2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | Oc1ccc4cc1.c15ccc(O)cc1.c14n[nH]c5n1 |
33354 | Oc1ccc(-c2nc(-c3cccc(O)c3)n[nH]2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][=C][Ring2][Ring1][C] | Oc1ccc4cc1.c15cccc(O)c1.c14nc5n[nH]1 |
33355 | COc1ccc(-c2n[nH]c(-c3ccc(O)cc3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc6cc15.c17ccc(O)cc1.c16n[nH]c7n1.CO4.O5C |
33356 | COc1cc(-c2n[nH]c(-c3ccc(O)cc3)n2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc7cc5c16.c18ccc(O)cc1.c17n[nH]c8n1.CO4.O5C.O6C |
33357 | Brc1cccc(-c2n[nH]c(-c3ccncc3)n2)c1 | [Br][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] | Brc1cccc4c1.c14n[nH]c5n1.c15ccncc1 |
33359 | COc1ccccc1CNC(=O)CCC1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | c13ccccc16.C2(=O)CC5.C15CCCC1.CO3.C46.N24 |
33360 | Cc1nc(NC(=O)CCC2CCCC2)sc1C | [C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#C][C] | Cc1nc4sc1C.C3(=O)CC5.C15CCCC1.N34 |
33361 | CCN(CC)C(=O)CSc1nc(O)c(C)c(=O)n1-c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc(O)c(C)c(=O)n16.c16ccccc1.C2(=O)C5.N234.CC3.C4C.S57 |
33362 | Nc1nnnn1NCc1ccc(Cl)cc1Cl | [N][C][=N][N][=N][N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Nc1nnnn1NC2.c12ccc(Cl)cc1Cl |
33363 | Cc1cc(C)cc(C(=O)Nc2ccccc2C(N)=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | Cc1cc5cc(C)c1.c14ccccc16.C35=O.C6(N)=O.N34 |
33365 | CCC(C)c1ccc(OCC(=O)NCc2cccnc2)cc1 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c18cccnc1.CCC7C.C4C3=O.O45.N36.C68 |
33366 | Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][C] | N16C(=O)c2ccccc2S1(=O)=O.Cc1ccc5cc1C.C4(=O)C6.N45 |
33367 | Cc1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.Cc1ccccc14.C3(=O)C5.N34 |
33368 | CN(c1cccc(NC(=O)c2ccc(F)cc2)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc6c1.c17ccc(F)cc1.S4(C)(=O)=O.CN45.C37=O.N36 |
33369 | O=C(COc1ccccc1CO)N1CCOCC1 | [O][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc15.N12CCOCC1.O=C2C3.O34.C5O |
33370 | CC(=O)Nc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][P] | c17cc(C)cc(C)c1.c15ccc6cc1.CC3=O.C47=O.N35.N46 |
33371 | Cc1cc(C)n(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n(C4=O)n1.C14CC(=O)N5C1.c15ccc(Cl)cc1 |
33372 | COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1.CO2 |
33373 | C=CCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1] | n17c(N)c6c2nc3ccccc3nc21.c18ccco1.C=CC7.C46=O.N45.C58 |
33375 | Cn1c(=O)[nH]c(=O)c2c1nc1[nH]c(-c3ccc(Cl)cc3)cn12 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring1][N][Ring1][#C] | Cn1c(=O)[nH]c(=O)c2c1nc1[nH]c4cn12.c14ccc(Cl)cc1 |
33377 | COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | c16ccc2ccc(=O)oc2c1.c15ccc7cc1F.C7(=O)C4.CO5.O46 |
33379 | Cc1nc2c3c4c(sc3ncn2n1)CCCC4C | [C][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][C][C][C][Ring1][N][C] | Cc1nc2c3c4c(sc3ncn2n1)CCCC4C |
33380 | O=c1c2[nH]c3ccc(F)cc3c2ncn1Cc1ccco1 | [O][=C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][=C][C][=C][O][Ring1][Branch1] | O=c1c2[nH]c3ccc(F)cc3c2ncn14.c15ccco1.C45 |
33381 | COC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C] | c16c(C)cc(=O)oc1C.c15sccc14.C25=O.C36=O.CO2.N34 |
33382 | COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][N][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16cn2nc3c(nc2n1)CCCC3.c15cccc6c1.CO5 |
33383 | Cc1cc(=O)oc(C)c1C(=O)NC(C)CCc1ccco1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc(=O)oc(C)c14.C3(C)CC5.c15ccco1.C24=O.N23 |
33384 | CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nncn32)CO1 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][N][Ring1][O][Ring1][Branch1][C][O][Ring2][Ring1][Ring1] | C14(C)Cc2c(sc3c2c(=O)n(C)c2nncn32)CO1.CC4 |
33385 | Fc1ccc2[nH]c3c(N4CCCC4)ncnc3c2c1 | [F][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][C] | Fc1ccc2[nH]c3c5ncnc3c2c1.N15CCCC1 |
33386 | CC1C2C(C)N(CO)C(=O)N(C)C2N(CO)C(=O)N1C | [C][C][C][C][Branch1][C][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C] | CC1C2C(C)N3C(=O)N(C)C2N4C(=O)N1C.C3O.C4O |
33387 | Cc1cc(=O)oc(C)c1C(=O)NCCc1ccc(F)cc1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cc(=O)oc(C)c14.c15ccc(F)cc1.C24=O.C3C5.N23 |
33388 | CC(C)Cn1cnc2c([nH]c3ccc(F)cc32)c1=O | [C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O] | n14cnc2c([nH]c3ccc(F)cc32)c1=O.CC(C)C4 |
33389 | O=c1c2[nH]c3ccc(F)cc3c2ncn1Cc1ccc(F)cc1 | [O][=C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c2[nH]c3ccc(F)cc3c2ncn14.c15ccc(F)cc1.C45 |
33390 | NC(=O)C1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c14ncnc2c1[nH]c1ccc(F)cc12.C15CCN4CC1.NC5=O |
33391 | CC1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1][C][C][S][Ring1][Branch2][C][Ring1][P] | CC1CCc2c(sc3nc4n(c(=O)c23)CCS4)C1 |
33392 | COc1ccc(-n2ccc(=O)c3c2CCCC3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | n15ccc(=O)c2c1CCCC2=O.c14ccc5cc1.CO4 |
33394 | COc1ccc(CC(=O)n2c(CC#N)nc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | C7C(=O)n1c6nc2ccccc21.c14ccc7cc15.C6C#N.CO4.O5C |
33395 | COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1][O][C] | c17c(C)cc(=O)oc1C.c14ccc8cc15.C37=O.CO4.C68.N36.O5C |
33396 | CCOc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c16cc2n(c1)CCn1cccc1-2.c15ccc6cc1.CC4.O45 |
33397 | COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][O][=C][Ring1][P] | c15cn2nc(C)c(C)nc2n1.c14cccc5c1.CO4 |
33399 | CCC(O)=c1n(C)c2cccc3cccc(c32)n1C | [C][C][C][Branch1][C][O][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring1][=C][C] | CCC(O)=c1n(C)c2cccc3cccc(c32)n1C |
33400 | CC1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c14ncnc2c1[nH]c1ccc(F)cc12.CC1CCN4CC1 |
33401 | COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1cc(F)ccc1O | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | c13ccc2c(c14)C(=O)OC2CC5=O.c15cc(F)ccc1O.CO3.O4C |
33402 | COC(=O)c1cc(=O)n2c(-c3ccc(OC)cc3)csc2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][C][Ring1][=N][=N][Ring2][Ring1][C] | c16cc(=O)n2c7csc2n1.c17ccc5cc1.C46=O.CO4.O5C |
33403 | CSc1nc2sc3c(c2c2nncn12)CCC(C)C3 | [C][S][C][=N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=C][N][Ring1][N][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][=N] | c14nc2sc3c(c2c2nncn12)CCC(C)C3.CS4 |
33405 | Cc1nc2c3c4c(sc3ncn2n1)CC(C)CC4 | [C][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][C][Branch1][C][C][C][C][Ring1][=N] | Cc1nc2c3c4c(sc3ncn2n1)CC(C)CC4 |
33406 | COc1ccc(Nc2nc3nonc3nc2N)cc1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][=C][Ring1][P] | c15nc2nonc2nc1N.c14ccc6cc1.CO4.N56 |
33407 | CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCS4)CO1 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1][C][C][S][Ring1][Branch2][C][O][Ring2][Ring1][C] | C15(C)Cc2c(sc3nc4n(c(=O)c23)CCS4)CO1.CC5 |
33408 | Cc1nnc2n(C)c(=O)c3c4c(sc3n12)CC(C)CC4 | [C][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][N][Ring1][=C][Ring1][O][C][C][Branch1][C][C][C][C][Ring1][#Branch2] | Cc1nnc2n(C)c(=O)c3c4c(sc3n12)CC(C)CC4 |
33409 | COc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | N15C(=O)c2ccccc2NC1(C)C.c14ccc5cc1.CO4 |
33410 | NC(=O)Cn1c(=O)oc2cc(Br)ccc21 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O] | n13c(=O)oc2cc(Br)ccc21.NC(=O)C3 |
33411 | CCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c14nc2ccccc2c(=O)n15.c15cccc3c1.CC4.O3C |
33413 | CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c17ncnc2c1[nH]c1ccccc12.N15CCN7CC1.C45=O.CC6.O46 |
33414 | CCOC(=O)c1c(C)n(CC(O)c2ccccc2)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.c17ccccc1.C6C7O.C35=O.CC4.O34 |
33415 | CC(C)c1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2 | [C][C][Branch1][C][C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][C][N][C][=N][C][=Ring1][Branch2][C][=Ring1][O][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | c14nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2.CC4C |
33417 | COc1cc(NC(C)=O)c(C(O)c2ccccc2)cc1OC | [C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c14cc6c7cc15.c18ccccc1.C3(C)=O.C78O.CO4.N36.O5C |
33418 | COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][O][Ring1][=C] | n15nc(C)c(Br)c1C.c14ccc6o1.C34=O.CO3.C56 |
33420 | Cc1ccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c2c1 | [C][C][=C][C][=C][NH1][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2[nH]c3c5ncnc3c2c1.N15CCC6CC1.C6(N)=O |
33421 | C=C(C)C1Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C1 | [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Ring1][=C][C][Ring1][P] | C=C(C)C1Cc2c(C)nn4c2C1.c14nc(C)cc(C)n1 |
33422 | Cn1c2ccc(CC(N)=O)cc2c2cc(CC(N)=O)ccc21 | [C][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch1] | Cn1c2ccc3cc2c2cc4ccc21.C3C(N)=O.C4C(N)=O |
33423 | COc1ccc(Cn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | n16cnc2c([nH]c3ccc(F)cc32)c1=O.c15ccc7cc1.CO5.C67 |
33424 | COc1ccc2c(c1)CN(c1ccc(C(C)=O)cc1)CO2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][O][Ring1][S] | c13ccc2c(c1)CN4CO2.c14ccc5cc1.C5(C)=O.CO3 |
33425 | C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1] | n17c(N)c6c2nc3ccccc3nc21.c15ccccc1.C=CC7.C46=O.N45 |
33426 | NC(=O)C1CCN(c2ncnc3c2[nH]c2ccccc23)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c14ncnc2c1[nH]c1ccccc12.C15CCN4CC1.NC5=O |
33427 | CCOC(=O)c1c(C)n(CCO)c2ccc(O)c(C)c12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#C][Ring1][Branch2] | c15c(C)n6c2ccc(O)c(C)c12.C35=O.C6CO.CC4.O34 |
33428 | CC1CCc2c(sc3c2c(=O)n(C)c2nncn32)C1 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][N][Ring1][O][Ring1][Branch1][C][Ring2][Ring1][C] | CC1CCc2c(sc3c2c(=O)n(C)c2nncn32)C1 |
33429 | CCOC(=O)C1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c16ncnc2c1[nH]c1ccc(F)cc12.C17CCN6CC1.C47=O.CC5.O45 |
33430 | Fc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1 | [F][C][=C][C][=C][NH1][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][N][=C][Ring1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Fc1ccc2[nH]c3c6ncnc3c2c1.N16CCc2ccccc2C1 |
33431 | CCC1(C)Cc2c(sc3c2c2nncn2c2nncn32)CO1 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][=C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][=N][N][=C][N][Ring1][N][Ring1][Branch1][C][O][Ring2][Ring1][Ring2] | C14(C)Cc2c(sc3c2c2nncn2c2nncn32)CO1.CC4 |
33432 | COc1ccc(N2Cc3ccccc3C2=O)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S][O][C] | N16Cc2ccccc2C1=O.c14ccc6cc15.CO4.O5C |
33433 | CCOC(=O)C1CCN(c2ncnc3c2[nH]c2ccccc23)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c16ncnc2c1[nH]c1ccccc12.C17CCN6CC1.C47=O.CC5.O45 |
33435 | COC(=O)c1ccc(Cn2cc(Br)cn2)o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][O][Ring1][N] | c14ccc6o1.n15cc(Br)cn1.C34=O.CO3.C56 |
33436 | CC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ccco1.CC46.C35=O.N34 |
33437 | CC(NC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ccccc1Cl.CC46.C35=O.N34 |
33438 | COc1ccc2cnn(-c3ccc(C)cc3)c(=O)c2c1OC | [C][O][C][=C][C][=C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C][O][C] | c14ccc2cnn6c(=O)c2c15.c16ccc(C)cc1.CO4.O5C |
33439 | COc1cc(-c2cc(C#N)on2)ccc1OCc1ccccc1 | [C][O][C][=C][C][Branch1][N][C][C][=C][Branch1][Ring1][C][#N][O][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc7ccc15.c17cc(C#N)on1.c16ccccc1.CO4.O35.C36 |
33441 | COC(=O)c1cc(-c2cccc(Cl)c2Cl)no1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N] | c15cccc(Cl)c1Cl.c14cc5no1.C34=O.CO3 |
33442 | O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 | [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][=C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15ccc(Cl)cc1.O=C35.N34.C46 |
33443 | NC(=O)c1cc(-c2cccc(Cl)c2Cl)no1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N] | c14cccc(Cl)c1Cl.c13cc4no1.NC3=O |
33444 | COC(=O)c1cc(-c2ccc(Cl)cc2Cl)no1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N] | c15ccc(Cl)cc1Cl.c14cc5no1.C34=O.CO3 |
33445 | C=CCn1c(SCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][C][N][C][Branch1][=Branch2][S][C][C][C][Branch1][C][C][C][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c5nc2c1c(=O)n(C)c(=O)n2C.C3CC(C)C.C=CC4.S35 |
33446 | O=C(NCc1nc2ccccc2[nH]1)c1cccc(Br)c1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15cccc(Br)c1.O=C35.N34.C46 |
33447 | O=C(NC1CCCCC1)c1ccc(-n2cnnn2)cc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.C14CCCCC1.n16cnnn1.O=C35.N34 |
33450 | CC(=O)Nc1ccc(NC(=O)COc2cc(C)ccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16cc(C)ccc1C.c17ccc8cc1.C4(=O)C5.CC3=O.N37.N48.O56 |
33451 | Cc1ccc(C)c(OCC(=O)Nc2ccc(C(N)=O)cc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16ccc7cc1.C4C3=O.C7(N)=O.O45.N36 |
33452 | Cc1cc(Br)ccc1OCC(=O)Nc1nccs1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc(Br)ccc14.c15nccs1.C3C2=O.O34.N25 |
33453 | CCN(CC)C(=O)COc1ccc(Br)cc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c14ccc(Br)cc1C.C2(=O)C3.N256.CC5.C6C.O34 |
33454 | Cc1ccc(C)c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c16ccc(S(N)(=O)=O)cc1.Cc1ccc(C)c5c1.C4C3=O.O45.N36 |
33455 | Cc1ccc(C)c(OCC(=O)NCC2CCCO2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.C17CCCO1.C4C3=O.O45.N36.C67 |
33456 | Cc1ccc(C(=O)NC(C)(C)C)cc1Br | [C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][Br] | Cc1ccc4cc1Br.C3(C)(C)C.C24=O.N23 |
33457 | CC(=O)Nc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c16cc(C)ccc19.c17ccc8cc1.C4(=O)C5.CC3=O.C9(C)C.N37.N48.O56 |
33458 | Cc1cc(OCC(N)=O)c(C(C)C)cc1Br | [C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=C][Br] | Cc1cc3c4cc1Br.C2C(N)=O.C4(C)C.O23 |
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