ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1931622 | O=C(Nc1cccc(CNc2ncc(Cl)cn2)c1)NC1CC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][#C][N][C][C][C][Ring1][Ring1] | c17cccc9c1.c16ncc(Cl)cn1.O=C34.C18CC1.N37.C59.N56.N48 |
1931623 | CC(=O)N1CCC(CNc2ncc(Cl)cn2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC6CC1.c15ncc(Cl)cn1.CC3=O.C46.N45 |
1931624 | CCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CC1 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c19ccc(C)cc1.c18cc9n[nH]1.C45=O.C68=O.CC7.N47 |
1931625 | COc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1OC(F)F | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][=C][Ring1][P][O][C][Branch1][C][F][F] | c14cccc8c15.c17cc(C#N)c[nH]1.O5C(F)F.C37=O.CO4.C68.N36 |
1931627 | O=C(NCc1cn[nH]n1)c1ccc(-n2cnnc2)cc1 | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16cn[nH]n1.n17cnnc1.O=C35.N34.C46 |
1931628 | O=C(NCc1cn[nH]n1)c1cnn(C2CCCCC2)c1 | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][N][=Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][O] | c15cnn7c1.C17CCCCC1.c16cn[nH]n1.O=C35.N34.C46 |
1931632 | CC(=O)NCC1CN(c2ccnc(C(C)(C)C)n2)CCO1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][O][Ring1][S] | C16CN5CCO1.c15ccnc7n1.C7(C)(C)C.CC3=O.N34.C46 |
1931633 | Cc1ccc(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)n1C | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][N][Ring2][Ring1][Branch1][C] | Cc1ccc8n1C.N14CCC7C1.C6(C)(C)C.C48=O.N57C.C35=O.O36 |
1931634 | O=C(NCCCc1nnc2ccccn12)N1CCC2(CCCC2)CC1 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2] | N14CCC2(CCCC2)CC1.c16nnc2ccccn12.C5CC6.O=C34.N35 |
1931635 | O=C(NCc1cn[nH]n1)Nc1ccccc1-c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc17.c17ccccc1.c16cn[nH]n1.O=C23.N24.C46.N35 |
1931636 | CC(C)c1nsc(NC2CCC(C)(O)CC2)n1 | [C][C][Branch1][C][C][C][=N][S][C][Branch1][S][N][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Ring1][Branch2][=N][Ring1][=C] | C14CCC(C)(O)CC1.c15nsc3n1.CC5C.N34 |
1931637 | Cc1c(C(=O)NC2(C#N)CCCC2)cnn1-c1ccccc1 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c5cnn16.C14(C#N)CCCC1.c16ccccc1.C35=O.N34 |
1931638 | N#CC1(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)CCCC1 | [N][#C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][C][C][C][C][Ring2][Ring1][#Branch1] | c17nc2ccccc2o1.N#CC16CCCC1.C18CCN7CC1.C58=O.N56 |
1931639 | Cn1cc(C2CN(S(=O)(=O)N3CCOCC3)CCO2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring1][#C][C][=N][Ring2][Ring1][Ring2] | C14CN(S(=O)(=O)N2CCOCC2)CCO1.Cn1cc4cn1 |
1931640 | CC(C)NC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19cccc2ncccc12.c18ccc7cc1.CC6C.C48=O.C59=O.N46.N57 |
1931641 | COc1ccc(OC)c(CC(=O)NC(C(N)=O)c2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c14ccc5c7c1.c18ccccc1.C68C(N)=O.C7C3=O.CO4.O5C.N36 |
1931643 | CCOc1ccccc1CNC(=O)N1CCC(c2nc[nH]n2)CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O] | c16ccccc18.N14CCC9CC1.c19nc[nH]n1.C34=O.CC5.O56.C78.N37 |
1931644 | CC1CCCCN1C(=O)c1ccc(NCc2ncnn2C)cc1Cl | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][Cl] | c16ccc5cc1Cl.CC1CCCCN13.c17ncnn1C.C36=O.N45.C47 |
1931645 | CC(CCCO)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][=Branch2][=C][Ring1][=N] | c16ccc2oc7nc2c1.CC5CCCO.C7(F)(F)F.C34=O.N35.N46 |
1931646 | CC(C)OCCS(=O)(=O)NC1CCCn2nc(C(C)C)nc21 | [C][C][Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][Ring1][N] | N5C1CCCn2nc6nc21.C4CS5(=O)=O.CC3C.C6(C)C.O34 |
1931647 | O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2ccccc2o1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | O=C1c2ccccc2CS(=O)(=O)N13.c14nc2ccccc2o1.C34 |
1931648 | CN1CCCc2ccc(S(=O)(=O)NC3CCCn4ncnc43)cc21 | [C][N][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | CN1CCCc2ccc(S5(=O)=O)cc21.N5C1CCCn2ncnc21 |
1931649 | Cc1cc(=O)[nH]cc1C(=O)N1CC=C(c2ccccc2)CC1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CC=C(c2ccccc2)CC1.Cc1cc(=O)[nH]cc14.C34=O |
1931650 | Cc1cc(C)c(NC(=O)c2ccc3c(c2)COCO3)c(C)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][O][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c16ccc2c(c1)COCO2.Cc1cc(C)c5c(C)n1.C46=O.N45 |
1931651 | CCCn1nccc1NC(=O)N1CCC(C)(C(=O)OC)C1 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] | N14CCC6(C)C1.n17nccc15.CCC7.C34=O.C26=O.N35.O2C |
1931652 | COc1cc(NC2CCCN(c3ccnc(C)n3)C2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14cc5cc7c1.C18CCCN6C1.c16ccnc(C)n1.CO4.N78.O5C |
1931654 | O=C(Nc1cccc(COCC(F)(F)F)c1)NC1CC=CC1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][C][C][C][=C][C][Ring1][Branch1] | c16cccc8c1.C5C(F)(F)F.C17CC=CC1.O=C23.N26.C48.O45.N37 |
1931655 | CSc1nc(-c2ccccc2)cn1CC(=O)Nc1cc(C)nn1C | [C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c16nc7cn15.c14cc(C)nn1C.c17ccccc1.C5C3=O.CS6.N34 |
1931657 | CCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCC1CCCO1 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1] | c16ccc(F)c(F)c1.S4(=O)(=O)CC5.C15CCCO1.N234.CC2.C36 |
1931658 | Cn1cc(C2CN(S(=O)(=O)CCC3CCCO3)CCO2)cn1 | [C][N][C][=C][Branch2][Ring1][O][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][C][O][Ring1][S][C][=N][Ring2][Ring1][Branch1] | C16CN4CCO1.Cn1cc6cn1.S4(=O)(=O)CC5.C15CCCO1 |
1931659 | Cc1nc2n(n1)CCCC2NS(=O)(=O)CCC1CCCO1 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc2n(n1)CCCC2N3.S3(=O)(=O)CC4.C14CCCO1 |
1931660 | COCc1nc2n(n1)CCCC2NS(=O)(=O)c1cccs1 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15nc2n(n1)CCCC2N4.S4(=O)(=O)c1cccs1.CO3.C35 |
1931661 | COCc1nc2n(n1)CCCC2NS(=O)(=O)CC(C)C | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C] | c15nc2n(n1)CCCC2N4.S4(=O)(=O)CC(C)C.CO3.C35 |
1931662 | O=C(Nc1ccc2[nH]nnc2c1)c1ccc(Br)cn1 | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c14ccc2[nH]nnc2c1.c15ccc(Br)cn1.O=C35.N34 |
1931663 | CCCC(=O)N1CCC(OC(=O)c2cccc(C)c2F)CC1 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c16cccc(C)c1F.N14CCC5CC1.CCCC4=O.C36=O.O35 |
1931664 | CC(NC(=O)NCCOc1ccc(Cl)cn1)c1cccnc1 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(Cl)cn1.c18cccnc1.CC68.C23=O.C7C4.N26.N37.O45 |
1931665 | CC(C)COc1ccccc1NC(=O)CN1CCCS1(=O)=O | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | c14ccccc16.N15CCCS1(=O)=O.CC(C)C3.C2(=O)C5.O34.N26 |
1931666 | Cc1nn2cccnc2c1C(=O)Nc1ccccc1OCC(C)C | [C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C] | Cc1nn2cccnc2c17.c16ccccc15.C4C(C)C.C37=O.N36.O45 |
1931667 | O=S(=O)(N1CCCCCC1)N1CCC(Oc2cccnc2)C1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | O=S(=O)(N1CCCCCC1)N1CCC3C1.c14cccnc1.O34 |
1931670 | N#Cc1ccc(CNc2ccccc2OCC(F)F)o1 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][O][Ring2][Ring1][C] | N#Cc1ccc7o1.c16ccccc14.C3C(F)F.C57.N56.O34 |
1931671 | CCOc1cccc(NC(=O)CN2CCCS2(=O)=O)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][P] | c15cccc7c1.N16CCCS1(=O)=O.C3(=O)C6.CC4.O45.N37 |
1931672 | Cc1ccc([S+]([O-])CC(=O)NCCOc2c(C)cccc2C)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc([S+]([O-])CC3=O)nc1.c15c(C)cccc1C.C6C4.N36.O45 |
1931673 | Cc1nccc(N(CC(O)c2ccccc2)C2CC2)n1 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring1] | Cc1nccc4n1.c16ccccc1.C3C6O.N345.C15CC1 |
1931674 | CCCOc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1Cl | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][P][Cl] | c15ccc7cc1Cl.N16CCCS1(=O)=O.C3(=O)C6.CCC4.O45.N37 |
1931675 | CC1CCC(N(C)C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)CC1 | [C][C][C][C][C][Branch2][Ring1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | CC1CCC7CC1.C18CN5CCO1.C6(C)(C)C.N47C.C48=O.C35=O.O36 |
1931676 | OCCN(Cc1cccnc1)c1ncncc1Br | [O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][Br] | c14ncncc1Br.c15cccnc1.OCC2.N234.C35 |
1931677 | Brc1cnc(NC2CCCc3cn[nH]c32)nc1 | [Br][C][=C][N][=C][Branch1][#C][N][C][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][N][=C][Ring1][S] | N4C1CCCc2cn[nH]c21.Brc1cnc4nc1 |
1931678 | COc1cccc(C(O)CNC(C)c2ccc(-n3cnnn3)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | c14cccc7c1.c18ccc9cc1.n19cnnn1.C7(O)C5.C68C.CO4.N56 |
1931679 | CC(NC(=O)NC1CCOC2(CCCC2)C1)c1ccccn1 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | C16CCOC2(CCCC2)C1.c17ccccn1.CC57.C34=O.N35.N46 |
1931680 | NC(C(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 | [N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN5C(=O)C1.c14ccccc1.NC4C3=O.C15CC1 |
1931681 | CC(OCC1CCCCO1)C(=O)NC1CCOC2(CCOCC2)C1 | [C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] | C16CCOC2(CCOCC2)C1.C17CCCCO1.CC4C3=O.O45.C57.N36 |
1931682 | CCOc1cccc(NCc2csc(CC)n2)n1 | [C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][C][=C][S][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1][=N][Ring1][#C] | c14cccc6n1.c17csc8n1.CC3.O34.N56.C57.C8C |
1931683 | CCn1c(C)cc(C(=O)Nc2ccc3c(c2)CNCC3)c1C | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C] | c15ccc2c(c1)CNCC2.n17c(C)cc6c1C.C46=O.CC7.N45 |
1931684 | O=C(Nc1cccc(O)c1)c1ccccc1Cn1cncn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c13cccc(O)c1.c14ccccc16.n15cncn1.O=C24.N23.C56 |
1931686 | Cc1nnc(-c2cccc(NCc3ccc(-n4cncn4)c(C)c3)c2)o1 | [C][C][=N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2] | c17ccc8c(C)c1.c19cccc6c1.Cc1nnc9o1.n18cncn1.N56.C57 |
1931687 | Cc1oc(C)c(C(=O)OCCc2cn[nH]c2)c1Br | [C][C][O][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Ring1][S][Br] | Cc1oc(C)c5c1Br.c16cn[nH]c1.C35=O.C4C6.O34 |
1931688 | Cc1cccc(NC(=O)CN(C)c2ncc(Cl)cc2F)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring2] | c16ncc(Cl)cc1F.Cc1cccc5n1.C3(=O)C4.N46C.N35 |
1931689 | Cc1cc(F)ccc1C(=O)Oc1ccc(N(C)C(N)=O)cc1 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | Cc1cc(F)ccc16.c14ccc5cc1.C26=O.N35C.C3(N)=O.O24 |
1931690 | CCNC(=O)COc1cccc(C(C)Nc2ncc(F)cn2)c1 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][P][C][Branch1][C][C][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring1][S] | c15cccc9c1.c18ncc(F)cn1.C3(=O)C4.C79C.CC6.N36.O45.N78 |
1931691 | CCC(Nc1ncc(F)cn1)c1ccccc1OCC(=O)N(C)C | [C][C][C][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ncc(F)cn1.c17ccccc14.CCC57.C3C2=O.N2(C)C.N56.O34 |
1931692 | COc1ccccc1CN(CCCO)c1ncc(F)cn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][C][O][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | c12ccccc16.c15ncc(F)cn1.C4CCO.N345.CO2.C36 |
1931694 | O=S(=O)(c1ccccc1F)N1CCC(O)(C(F)(F)F)C1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | O=S2(=O)c1ccccc1F.N12CCC3(O)C1.C3(F)(F)F |
1931696 | O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ncc(Cl)cn2)CC1 | [O][=C][Branch1][O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ncc(Cl)cn1.c15c[nH]c(=O)[nH]1.O=C35 |
1931697 | CCCNC(=O)CCNc1ncnc2ccncc12 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16ncnc2ccncc12.C3(=O)CC5.CCC4.N34.N56 |
1931698 | O=C(CCNc1ncnc2ncccc12)N1CCc2sccc2C1 | [O][=C][Branch2][Ring1][C][C][C][N][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c15ncnc2ncccc12.N13CCc2sccc2C1.O=C3CC4.N45 |
1931699 | Cc1ccc(C(=O)N(C)Cc2cscn2)c(Br)c1 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][P] | Cc1ccc5c(Br)c1.c16cscn1.C35=O.N34C.C46 |
1931700 | OC(CNCc1ccc(OC(F)F)c(F)c1)c1cccs1 | [O][C][Branch2][Ring1][#Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2c(F)c1.c15cccs1.OC5C3.O2C(F)F.N34.C46 |
1931701 | c1cc(NCc2cccc3cc[nH]c23)cc(-c2nc[nH]n2)c1 | [C][=C][C][Branch1][S][N][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c16cccc2cc[nH]c12.c1cc5cc7c1.c17nc[nH]n1.N45.C46 |
1931702 | CN(CC1CCCC1O)C(=O)NC1CCCc2cn[nH]c21 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2] | N4C1CCCc2cn[nH]c21.C16CCCC1O.CN35.C34=O.C56 |
1931703 | CC(=O)c1cccc(COC(=O)c2cncc(F)c2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P] | c15cccc7c1.c16cncc(F)c1.CC5=O.C36=O.C47.O34 |
1931704 | Cc1ccn(CC(=O)c2cc(C)n(CCc3cccs3)c2C)n1 | [C][C][C][=C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][=N][C][N][=Ring2][Ring1][=Branch1] | c14cc(C)n6c1C.Cc1ccn5n1.c17cccs1.C5C4=O.C6C7 |
1931705 | OC(COCc1cccs1)Cn1ccnc1-c1ccccn1 | [O][C][Branch1][O][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | n14ccnc16.c16ccccn1.OC(C2)C4.c15cccs1.O23.C35 |
1931706 | CC(C(=O)NCCOCc1ccc(Cl)cc1)C1CCOCC1 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c17ccc(Cl)cc1.C16CCOCC1.CC6C2=O.C5C3.N25.O34.C47 |
1931707 | Cc1c(CNc2cccc(-c3nc(C4CC4)n[nH]3)c2)cc(C#N)n1C | [C][C][=C][Branch2][Ring1][O][C][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][#Branch1][C] | Cc1c7cc(C#N)n1C.c16cccc9c1.c19nc8n[nH]1.C18CC1.C57.N56 |
1931708 | CC1(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)CCOC1 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][C][O][C][Ring2][Ring1][#Branch1] | c17ccc9cc1.n18ccccc1=O.CC16CCOC1.C45=O.N46.N57.C89 |
1931709 | Cc1nc(C(=O)Nc2cc(CC(C)(C)C)n[nH]2)c(=O)[nH]c1C | [C][C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][Ring2][C] | Cc1nc5c(=O)[nH]c1C.c14cc6n[nH]1.C6C(C)(C)C.C35=O.N34 |
1931710 | Cc1cc(NC(C)CN2CCOCC2)ncc1Br | [C][C][=C][C][Branch1][#C][N][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][S][Br] | Cc1cc5ncc1Br.N14CCOCC1.C3(C)C4.N35 |
1931711 | Cc1cnc(N2CCN(C(=O)c3ccsc3)CC2)nc1 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1] | Cc1cnc5nc1.N15CCN4CC1.c16ccsc1.C46=O |
1931712 | COCCNC(=O)C1CCC(C)N(C(=O)C2CCC(F)(F)CC2)C1 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][P] | C17CCC(C)N4C1.C18CCC(F)(F)CC1.C5C6.C37=O.C48=O.CO5.N36 |
1931713 | CN(C)c1ccc(C(N)=O)cc1NC(=O)C1CCC(F)(F)CC1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | c13ccc6cc14.C15CCC(F)(F)CC1.CN3C.C6(N)=O.C25=O.N24 |
1931714 | Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Oc2cccc(F)c2)nc1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][=C] | Cc1n[nH]c(C)c17.c18ccc5nc1.c16cccc(F)c1.C34=O.N37.N48.O56 |
1931715 | Cc1n[nH]c(C)c1NC(=O)Nc1cccc(COCC(F)(F)F)c1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N] | Cc1n[nH]c(C)c16.c17cccc8c1.C5C(F)(F)F.C23=O.N26.N37.C48.O45 |
1931717 | Cc1n[nH]c(C)c1NC(=O)Nc1cc(-c2ccc(F)cc2F)on1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][N][=Ring1][=N] | c17ccc(F)cc1F.Cc1n[nH]c(C)c16.c15cc7on1.C34=O.N36.N45 |
1931719 | O=C(CNC(=O)c1ccncc1F)c1cccs1 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][S][Ring1][Branch1] | c15ccncc1F.c14cccs1.O=C4C3.C25=O.N23 |
1931720 | O=C(NCC(=O)c1cccs1)c1cscn1 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][S][C][=N][Ring1][Branch1] | c15cccs1.c14cscn1.C3C5=O.O=C24.N23 |
1931721 | CC1CCOC1C(=O)NCC(=O)c1cccs1 | [C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC1CCOC14.c15cccs1.C3C5=O.C24=O.N23 |
1931722 | OC(CNc1ncc(F)cn1)c1ccc(Cl)c(F)c1 | [O][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Cl)c(F)c1.c13ncc(F)cn1.OC4C2.N23 |
1931723 | CCc1ccc(CNc2ccc(Cl)c(NC(C)=O)c2)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][O][Ring2][Ring1][C] | c15ccc(Cl)c6c1.c17ccc8o1.C3(C)=O.CC7.C48.N45.N36 |
1931724 | CCc1nc(CNc2cc(OC)c(Br)cn2)cs1 | [C][C][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch2][=C][S][Ring1][S] | c15cc3c(Br)cn1.c16nc7cs1.CC6.C47.N45.O3C |
1931725 | O=C(Nc1ccc(OCCO)cc1)c1coc2ccccc12 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17coc2ccccc12.c16ccc5cc1.O=C37.C4CO.N36.O45 |
1931726 | COc1ccc2oc(CNc3cccc(-n4cnnc4)c3)cc2c1 | [C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2oc8cc2c1.c17cccc9c1.n19cnnc1.CO5.C68.N67 |
1931727 | CC(=O)N1CCC(Nc2cc(-c3ccco3)ccc2F)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][C][Ring2][Ring1][Ring1] | c15cc7ccc1F.N14CCC6CC1.c17ccco1.CC4=O.N56 |
1931728 | O=C(c1cccc(O)c1)N1CCN(Cc2cccnc2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15cccc(O)c1.N13CCN4CC1.c16cccnc1.O=C35.C46 |
1931729 | COCc1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)o1 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][O][Ring2][Ring1][Branch1] | c16ccc%10cc1.c18ccc7o1.c19nncn1C.C47=O.CO5.C58.N46.S9%10 |
1931730 | COCc1ccc(C(=O)Nc2ccc(Sc3nccn3C)cc2)o1 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][O][Ring2][Ring1][Branch1] | c16ccc%10cc1.c18ccc7o1.c19nccn1C.C47=O.CO5.C58.N46.S9%10 |
1931731 | CCC(NC(=O)Cc1cc(OC)ccc1OC)c1ccc(Cl)cc1 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17cc3ccc14.c16ccc(Cl)cc1.CCC56.C2(=O)C7.N25.O3C.O4C |
1931732 | CSc1ccc(C(=O)N2CCCC2c2ccccc2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc4cc1.N13CCCC16.c16ccccc1.C34=O.CS5 |
1931733 | Cc1cc(C)n(CCCNC(=O)C2CC(=O)Nc3ccccc32)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][=Ring2][Ring1][#Branch1] | C4(=O)C1CC(=O)Nc2ccccc21.Cc1cc(C)n6n1.C6CC5.N45 |
1931734 | CSc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccn1 | [C][S][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][C] | c17cc5ccn1.c14ccc6cc1.C35=O.C6(C)=O.CS7.O34 |
1931737 | CSc1cc(C(=O)N2CCN(C(C)=O)CC2)ccn1 | [C][S][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=N][Ring1][P] | c16cc5ccn1.N13CCN4CC1.C35=O.C4(C)=O.CS6 |
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