ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1924572 | Cc1nc(CCn2cnc3ccccc32)n(CC(F)(F)F)n1 | [C][C][N][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring2][Ring1][Branch1] | n14cnc2ccccc21.Cc1nc6n5n1.C5C(F)(F)F.C6C4 |
1924573 | CCc1nnc(CN2CC(CC(C)C)CC2=O)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][O][Ring1][S] | N13CC6CC1=O.c14nnc5o1.C6C(C)C.CC4.C35 |
1924574 | Cc1nc(CNc2nc3c(s2)c(C)nn3C)cs1 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][S][Ring1][P] | c15nc2c(s1)c(C)nn2C.Cc1nc6cs1.C46.N45 |
1924576 | Cc1ccn(CCc2nc3c([nH]2)CCCNC3=O)n1 | [C][C][C][=C][N][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][N][C][Ring1][Branch2][=O][N][=Ring2][Ring1][C] | c15nc2c([nH]1)CCCNC2=O.Cc1ccn4n1.C4C5 |
1924577 | CC(=O)c1cc(-c2nc(-c3cccnn3)no2)c(=O)[nH]c1C | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][C][C] | c14cc6c(=O)[nH]c1C.c16nc5no1.c15cccnn1.CC4=O |
1924578 | CCC(CC)n1ncc(C)c1NC(=O)N1CCCC1COC | [C][C][C][Branch1][Ring1][C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C] | n16ncc(C)c15.N13CCCC17.CCC6CC.C23=O.N25.C47.O4C |
1924579 | O=C(C1CCOc2ccccc2C1)N1CCCOCC1 | [O][=C][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][N][C][C][C][O][C][C][Ring1][#Branch1] | C14CCOc2ccccc2C1.N13CCCOCC1.O=C34 |
1924580 | Cc1ncsc1CCN(C)C(=O)Cn1sc2ccccc2c1=O | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15sc2ccccc2c1=O.Cc1ncsc16.C3(=O)C5.C6C4.N34C |
1924581 | COc1ccnc(CN2C(=O)OCC2C(C)C)c1 | [C][O][C][=C][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring1][S] | c13ccnc6c1.N14C(=O)OCC15.C5(C)C.CO3.C46 |
1924582 | COc1ccc2c(c1)OCC1(CO)CN(c3nc(C)cc(C)n3)CC21 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][O][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][Ring1][#C] | c14ccc2c(c1)OCC16CN5CC21.c15nc(C)cc(C)n1.CO4.C6O |
1924583 | Cc1occc1C(=O)N1CC2c3ccccc3OCC2(CO)C1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][Branch1][Ring1][C][O][C][Ring1][#C] | N14CC2c3ccccc3OCC26C1.Cc1occc15.C45=O.C6O |
1924584 | Cc1ccc2c(NC(=O)NCCN(C)S(C)(=O)=O)cccc2n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc2c8cccc2n1.S7(C)(=O)=O.C34=O.C5C6.N67C.N38.N45 |
1924585 | CCCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)CC(=O)N3)c1C | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] | c17ccc2c(c1)CC(=O)N2.n18nc(C)c9c1C.CCC8.C45=O.C69.N46.N57 |
1924586 | O=C1CCCCCN1CC(=O)N1CCOc2ccc(Cl)cc2C1 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N] | N13CCOc2ccc(Cl)cc2C1.O=C1CCCCCN14.C4C3=O |
1924587 | Cn1c(=O)n(Cc2cncn2C2CCCCC2)c2cnccc21 | [C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c(=O)n3c2cnccc21.c14cncn15.C15CCCCC1.C34 |
1924588 | O=C(Nc1ccc(-c2cscn2)cc1)N1CC2C3CCC(O3)C2C1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2] | N15CC2C3CCC(O3)C2C1.c16ccc7cc1.c17cscn1.O=C45.N46 |
1924589 | Cc1ccc(-c2noc(-c3c(C)c(Cl)c(C)[nH]c3=O)n2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][C][NH1][C][Ring1][=Branch2][=O][=N][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | c15c(C)c(Cl)c(C)[nH]c1=O.Cc1ccc4nn1.c14noc5n1 |
1924590 | Cc1nn(C)c2nc(N3CCCC3c3nccs3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][#C][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][S][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1nn(C)c2nc4sc12.N14CCCC15.c15nccs1 |
1924591 | Cc1nn(C)c2nc(N(C)Cc3csc(C(C)C)n3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][S][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1nn(C)c2nc5sc12.c16csc7n1.N45C.C7(C)C.C46 |
1924594 | Cc1ccc(-c2noc(-c3nn(C)c4c3CCCC4)n2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | c16nn(C)c2c1CCCC2.Cc1ccc5nn1.c15noc6n1 |
1924595 | CCc1c(C)nn(C)c1NC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1 | [C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2] | c18c(C)nn(C)c15.c16cc7n[nH]1.C7(C)(C)C.C23=O.N34C.CC8.N25.C46 |
1924596 | COc1ccc(C(C)(C)C)cc1NC(=O)NCc1c[nH]c(=O)[nH]c1=O | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14ccc7cc16.c18c[nH]c(=O)[nH]c1=O.C7(C)(C)C.C23=O.CO4.N26.N35.C58 |
1924597 | COc1cc(NC(=O)N2CCCC2CO)cc(-n2cnnn2)c1 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c15cc6cc8c1.N14CCCC17.n18cnnn1.C34=O.CO5.N36.C7O |
1924598 | Cc1c(CNC(=O)C2CCCN(C(=O)N(C)C)C2)oc2ccccc12 | [C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1c8oc2ccccc12.C17CCCN4C1.C37=O.C45=O.N5(C)C.C68.N36 |
1924599 | CCCC1CN(Cc2cnc(N3CCOCC3)nc2)CC1NC(C)=O | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][C][Ring2][Ring1][C][N][C][Branch1][C][C][=O] | C18CN5CC17.c19cnc6nc1.N16CCOCC1.CCC8.C4(C)=O.C59.N47 |
1924600 | CN(Cc1ccc2nonc2c1)C(=O)CN1CCN(C)C1=O | [C][N][Branch1][#C][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | c16ccc2nonc2c1.N15CCN(C)C1=O.C3(=O)C5.CN34.C46 |
1924601 | Cc1cc(N2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)nc(N)n1 | [C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C][Ring1][P][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | Cc1cc6nc(N)n1.c17ccc(C#N)nc1.N16CCN4CC1.C45=O.N57 |
1924602 | Cc1ccccc1C(C(=O)NCCCn1cnnc1)N(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=N][N][=C][Ring1][Branch1][N][Branch1][C][C][C] | Cc1ccccc16.C36C2=O.n15cnnc1.C4CC5.N3(C)C.N24 |
1924603 | COCCc1nc(C2CC(=O)N(CC(C)C)C2)n(C)n1 | [C][O][C][C][C][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring1][S] | c15nc6n(C)n1.C16CC(=O)N4C1.C4C(C)C.C3C5.CO3 |
1924604 | Cc1ccc(-c2noc(-c3ccc(N)nc3)n2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][=N][Ring1][N][N][=N][Ring2][Ring1][C] | Cc1ccc4nn1.c15ccc(N)nc1.c14noc5n1 |
1924605 | COCCc1nc2ccc(C(=O)N3CCC(NC(C)=O)C3)cc2o1 | [C][O][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][=C][Ring1][P][O][Ring2][Ring1][Ring2] | c19nc2ccc8cc2o1.N14CCC7C1.C6C9.C48=O.C5(C)=O.CO6.N57 |
1924606 | Cc1n[nH]c(C2CCCN2C(=O)Nc2ccc(C#N)nc2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c15ccc(C#N)nc1.Cc1n[nH]c6n1.C16CCCN13.C34=O.N45 |
1924607 | COCCc1noc(CN2C(=O)OCC2C(C)C)n1 | [C][O][C][C][C][=N][O][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C] | N14C(=O)OCC15.c16noc7n1.C3C6.C5(C)C.CO3.C47 |
1924608 | CC(C)C(=O)NCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C] | c16nc2c(c(=O)[nH]1)Cc1ccccc1OC2.CC(C)C3=O.C4C5.N34.N56 |
1924609 | CN1CCN(CC(=O)N2CCCC(c3ccc(Cl)cc3)C2)C1=O | [C][N][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1][=O] | CN1CCN5C1=O.N14CCCC6C1.c16ccc(Cl)cc1.C5C4=O |
1924610 | CS(=O)(=O)N1CCN(C(=O)C2CCOc3ccccc3C2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | C16CCOc2ccccc2C1.N15CCN4CC1.CS5(=O)=O.C46=O |
1924612 | CCNC(=O)c1ccc(NC(=O)N2CC=C(C)CC2)cc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c18ccc7cc1.N15CC=C(C)CC1.C38=O.C45=O.CC6.N36.N47 |
1924613 | CCn1cc(NC(=O)NCc2ccsc2)nn1 | [C][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][N][=N][Ring1][#C] | n17cc6nn1.c18ccsc1.C34=O.CC7.N36.N45.C58 |
1924617 | Cc1nn(C)c2nc(N3CCN(CCC(N)=O)CC3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][Ring1][O][S][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1nn(C)c2nc5sc12.N15CCN4CC1.C4CC(N)=O |
1924618 | Cc1ccc(C(=O)NCCc2nc(-c3ccc(C)nn3)no2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c18ccc(C)nn1.c17nc8no1.C46=O.C5C7.N45 |
1924619 | Cn1cc(CN(C(=O)CN2CCCC2=O)C2CC2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1] | Cn1cc7cn1.N16CCCC1=O.C3(=O)C6.N345.C15CC1.C47 |
1924620 | Cc1cc(=O)c2ccccc2n1CC(=O)N(C)Cc1ccoc1 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1] | Cc1cc(=O)c2ccccc2n15.c16ccoc1.C5C3=O.N34C.C46 |
1924621 | COc1cccn(C(C)C(=O)NC2CCCC2)c1=O | [C][O][C][=C][C][=C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][=O] | c14cccn6c1=O.C6(C)C3=O.C15CCCC1.CO4.N35 |
1924622 | O=C(NCCN1CCCOC1=O)Nc1cccc(-c2cnco2)c1 | [O][=C][Branch1][=N][N][C][C][N][C][C][C][O][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][O] | N17CCCOC1=O.c16cccc8c1.c18cnco1.O=C34.C5C7.N35.N46 |
1924623 | COCC1CCCN1C(=O)Nc1cccc(-n2cnnn2)c1 | [C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c16cccc8c1.C17CCCN13.n18cnnn1.C34=O.CO5.C57.N46 |
1924625 | COc1cc(N(C)Cc2cccc(-n3cccn3)c2)nc(N)n1 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | c14cc6nc(N)n1.c17cccc8c1.n18cccn1.N56C.CO4.C57 |
1924626 | COc1cc(F)c(CN2CC3(CCCCC3)CC2=O)cc1OC | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1][O][C] | N16CC2(CCCCC2)CC1=O.c14cc(F)c7cc15.CO4.C67.O5C |
1924627 | O=C1OCCN1Cc1nc(-c2ccccn2)nn1C1CCCCC1 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c14nc6nn15.O=C1OCCN13.c16ccccn1.C15CCCCC1.C34 |
1924629 | CCn1cc(NC(=O)N2CCCC2c2nccs2)nn1 | [C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][N][=N][Ring2][Ring1][C] | n16cc5nn1.N14CCCC17.c17nccs1.C34=O.CC6.N35 |
1924630 | Cc1nc2c(c(N3CCOCC3)n1)Cc1ccccc1OC2 | [C][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1] | Cc1nc4c2c(n1)COc1ccccc1C2.N14CCOCC1 |
1924631 | CCCCn1nc(CC(N)=O)nc1-c1cc(C)on1 | [C][C][C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | n12nc3nc14.c14cc(C)on1.CCCC2.C3C(N)=O |
1924633 | CN(CCC(O)c1ccccc1)C(=O)c1ccc2ccn(C)c2c1 | [C][N][Branch1][#C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccn(C)c2c1.c16ccccc1.C4CC6O.CN34.C35=O |
1924634 | Cc1ncc(-c2nc(-c3cccnn3)no2)c(-c2ccccc2)n1 | [C][C][=N][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1ncc5c6n1.c15nc4no1.c14cccnn1.c16ccccc1 |
1924635 | CN(CCc1cnn(C)c1)C(=O)Cn1c(=O)ccc2ccccc21 | [C][N][Branch1][=N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)ccc2ccccc21.c16cnn(C)c1.C3(=O)C5.CN34.C4C6 |
1924636 | Cc1nn(C)c2nc(N(C)C(C)c3ccc4c(c3)OCCO4)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1nn(C)c2nc6sc12.c17ccc2c(c1)OCCO2.N56C.C57C |
1924637 | COC(=O)c1ccc(NC(=O)NC2CCC2)c(Cl)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][Branch1][C][Cl][=C][Ring1][#C] | c18ccc6c(Cl)c1.C17CCC1.C38=O.C45=O.CO3.N46.N57 |
1924638 | COc1ccc2c(c1)OCC(CNC(=O)Cn1ccnc1)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][P] | c14ccc2c(c1)OCC7C2.n16ccnc1.C3(=O)C6.CO4.C57.N35 |
1924639 | CCCn1cnnc1CN(C)C(=O)C1COc2ccccc2C1 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15COc2ccccc2C1.n16cnnc17.CCC6.N34C.C35=O.C47 |
1924640 | O=C(NCCSc1cn[nH]n1)C1CCOc2ccccc2C1 | [O][=C][Branch1][N][N][C][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | C16CCOc2ccccc2C1.c17cn[nH]n1.O=C36.C4C5.N34.S57 |
1924641 | CCn1cc(CN(C)C(=O)Cn2ccc3ccccc3c2=O)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | n17ccc2ccccc2c1=O.n16cc8c(C)n1.C4(=O)C7.N45C.CC6.C58 |
1924642 | CCN(Cc1c(F)cccc1Cl)C(=O)CN1CCCCC1=O | [C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | c16c(F)cccc1Cl.N15CCCCC1=O.C2(=O)C5.N234.CC3.C46 |
1924643 | COCc1cc(CNc2nc3c(s2)c(C)nn3C)n[nH]1 | [C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=N][NH1][Ring1][P] | c16nc2c(s1)c(C)nn2C.c17cc8n[nH]1.CO4.C47.C58.N56 |
1924644 | CCc1nnc(N2CC(NC(C)=O)C(c3ccc(C)o3)C2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#C][S][Ring2][Ring1][Ring2] | N15CC6C8C1.c17nnc5s1.c18ccc(C)o1.C4(C)=O.CC7.N46 |
1924646 | Cc1cc(CNC(=O)C2COc3ccccc3C2)n[nH]1 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1] | C16COc2ccccc2C1.Cc1cc7n[nH]1.C46=O.C57.N45 |
1924647 | CCn1ccc(CN2CC(Cc3ccccc3)CC2=O)n1 | [C][C][N][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O][=N][Ring2][Ring1][Ring1] | N15CC7CC1=O.n14ccc6n1.c18ccccc1.CC4.C56.C78 |
1924648 | Cc1nc2c(c(NC3CCCNC3=O)n1)Cc1ccccc1OC2 | [C][C][=N][C][=C][Branch1][P][C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][=N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1] | Cc1nc4c2c(n1)COc1ccccc1C2.C15CCCNC1=O.N45 |
1924649 | CCCC1C=CCN1C(=O)CN1C(=O)COc2ccccc21 | [C][C][C][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)CN1C(=O)COc2ccccc21.C14C=CCN13.CCC4 |
1924650 | CCN(CC1CCOCC1)C(=O)Cn1cccc(C(F)(F)F)c1=O | [C][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O] | n15cccc7c1=O.C16CCOCC1.C2(=O)C5.C7(F)(F)F.N234.CC3.C46 |
1924651 | CCc1nnc(CN(CC)C(=O)CN2CC3(CCCC3)CC2=O)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch2][=O][O][Ring2][Ring1][=Branch1] | N17CC2(CCCC2)CC1=O.c18nnc9o1.C4(=O)C7.N456.CC8.C59.C6C |
1924652 | COCCN1CCN(C(=O)Nc2ccc3occc(=O)c3c2)CC1 | [C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | c18ccc2occc(=O)c2c1.N17CCN4CC1.C6C7.C45=O.CO6.N58 |
1924653 | Cc1nn(C)c2nc(NCC3(C)COC3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][N][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][S][C][Ring1][S][=Ring1][N] | Cc1nn(C)c2nc5sc12.C16(C)COC1.N45.C46 |
1924654 | CNC(=O)CC(C)N(C)C(=O)Nc1cccc2ccc(C)nc12 | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1] | c17cccc2ccc(C)nc12.C3(=O)CC6C.N46C.C45=O.CN3.N57 |
1924655 | COCCC1CCCCN1C(=O)Cn1c(C)cc(=O)c2ccccc21 | [C][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | n15c(C)cc(=O)c2ccccc21.C16CCCCN13.C3(=O)C5.C4C6.CO4 |
1924656 | CC(C)(CO)CCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C] | c14nc2c(c(=O)[nH]1)Cc1ccccc1OC2.CC(C)(CO)CCC3.N34 |
1924657 | COC(=O)CC1CCN(C(=O)Nc2cccc3ccccc23)C1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c17cccc2ccccc12.C18CCN5C1.C4(=O)C8.C56=O.CO4.N67 |
1924658 | Cc1ccc(-c2noc(CCN(C)S(C)(=O)=O)n2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][=N][N][=N][Ring2][Ring1][Ring1] | Cc1ccc6nn1.c16noc5n1.S4(C)(=O)=O.C5C3.N34C |
1924660 | Cc1ccc(-c2cc(Cn3c(C)c(C)oc3=O)on2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][N][C][Branch1][C][C][=C][Branch1][C][C][O][C][Ring1][#Branch1][=O][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n14c(C)c(C)oc1=O.Cc1ccc6cc1.c16cc5on1.C45 |
1924661 | CCN(C(=O)Nc1cccc(OC2CCCC2)c1)C1COCC1O | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][O][C][C][Ring1][Branch1][O] | c18cccc6c1.C19COCC1O.C15CCCC1.N379.C34=O.CC7.N48.O56 |
1924662 | CCOC(=O)CN1CCN(c2nc3c(s2)c(C)nn3C)CC1 | [C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][C][Ring1][S] | c17nc2c(s1)c(C)nn2C.N16CCN7CC1.C4(=O)C6.CC5.O45 |
1924663 | COc1cccn(CC(=O)NCCc2ccc(F)cc2)c1=O | [C][O][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | c14cccn6c1=O.c17ccc(F)cc1.C6C3=O.C5C7.CO4.N35 |
1924665 | COCc1cc(CN(C)C(=O)C2COc3ccccc3C2)n[nH]1 | [C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring2] | C17COc2ccccc2C1.c18cc9n[nH]1.N46C.C47=O.CO5.C58.C69 |
1924666 | COc1cccc(NC(=O)NCCc2nc(C)cc(C)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c18nc(C)cc(C)n1.c15cccc7c1.C34=O.C6C8.CO5.N37.N46 |
1924667 | CC(=O)NC(C)Cc1nc(-c2ccc(C)nn2)no1 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=N][O][Ring1][N] | c16ccc(C)nn1.c15nc6no1.C4(C)C5.CC3=O.N34 |
1924668 | CCCCn1nc(C)nc1CSc1ccncc1 | [C][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | n13nc(C)nc14.c15ccncc1.CCCC3.C24.S25 |
1924669 | CN(Cc1ccon1)C(=O)C1COc2ccccc2C1 | [C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15COc2ccccc2C1.c16ccon1.CN34.C35=O.C46 |
1924670 | CCN(CC)C(=O)C1CC(NC(=O)Cc2ccc(CO)cc2)CN1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][N][Ring1][P][C] | C18CC7CN1C.c19ccc%10cc1.C4(=O)C9.N356.C38=O.CC5.C6C.N47.C%10O |
1924671 | Cc1ccc(-c2noc(-c3ccc(C#N)nc3)n2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][=N][Ring1][=N][N][=N][Ring2][Ring1][Ring1] | c15ccc(C#N)nc1.Cc1ccc4nn1.c14noc5n1 |
1924672 | COc1ccc2c(c1)OCC1(CO)CN(c3nccc(OC)n3)CC21 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][O][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][Ring1][#C] | c15ccc2c(c1)OCC17CN6CC21.c16nccc4n1.CO5.C7O.O4C |
1924673 | CN(C)C(=O)CCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C] | c15nc2c(c(=O)[nH]1)Cc1ccccc1OC2.C3(=O)CCC4.CN3C.N45 |
1924674 | Cc1nn(C)c2nc(N3CCN(c4ncccc4C#N)CC3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][S][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1nn(C)c2nc5sc12.c16ncccc1C#N.N15CCN6CC1 |
1924675 | Cc1nc(-c2nc(Cn3cnnn3)n(Cc3ccccc3)n2)cs1 | [C][C][=N][C][Branch2][Ring1][=C][C][N][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | c18nc6n5n1.Cc1nc8cs1.c17ccccc1.n14cnnn1.C46.C57 |
1924676 | CC(C)c1nc(CCN(C)C(=O)Cn2c(=O)[nH]c3ccccc32)no1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | n16c(=O)[nH]c2ccccc21.c17nc8no1.C4(=O)C6.CC7C.C8C5.N45C |
1924677 | Cn1cc(NC(=O)NC(C)(C)CC2Cc3ccccc3C2)cn1 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | C18Cc2ccccc2C1.Cn1cc7cn1.C6(C)(C)C8.C45=O.N47.N56 |
1924678 | O=C1CCOCCN1Cc1nnc(-c2ccccc2)o1 | [O][=C][C][C][O][C][C][N][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | O=C1CCOCCN13.c14nnc5o1.c15ccccc1.C34 |
1924679 | CCn1cc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)nn1 | [C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=N][Ring2][Ring1][Branch1] | N15CC=C(c2ccc(F)cc2)CC1.n17cc6nn1.C45=O.CC7.N46 |
1924680 | O=C(NCC1(O)CCCCC1)Nc1ccc(-n2cncn2)cc1 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | C17(O)CCCCC1.c16ccc8cc1.n18cncn1.O=C34.N35.C57.N46 |
1924682 | CCn1c(C)cc(C)c(-c2nc(-c3cccnn3)no2)c1=O | [C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Ring1][=O] | n14c(C)cc(C)c6c1=O.c16nc5no1.c15cccnn1.CC4 |
1924683 | O=C1C2CCC(CN(c3ncccc3F)C2)N1Cc1ccccn1 | [O][=C][C][C][C][C][Branch1][P][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][N][Ring1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1C2CCC(CN4C2)N15.c14ncccc1F.c16ccccn1.C56 |
1924684 | O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC1CCCNC1=O | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][N][C][Ring1][=Branch1][=O] | c14ccc(Cl)cc16.C15CCCNC1=O.C6(F)(F)F.O=C23.N24.N35 |
1924685 | O=C(Nc1ccc2c(c1)CCC2)N1CCCC1CO | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][O] | c15ccc2c(c1)CCC2.N14CCCC16.O=C34.N35.C6O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.