ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1925691 | CCc1cccc(C)c1NC(=O)N1CCCC(c2nncn2CC)C1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=N] | c17cccc(C)c15.N14CCCC8C1.c18nncn16.C34=O.CC7.N35.C6C |
1925692 | CCn1cnnc1C1CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | C18CCCN3C1.c15cccc6c1.n17cnnc18.C34=O.C6(C)=O.CC7.N45 |
1925693 | CCn1cnnc1C1CCCN(C(=O)Nc2c(C)cccc2C)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P] | c15c(C)cccc1C.C17CCCN3C1.n16cnnc17.C34=O.CC6.N45 |
1925694 | CCn1cnnc1C1CCCN(C(=O)Nc2ccc(CC#N)cc2)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | C18CCCN3C1.c15ccc7cc1.n16cnnc18.C34=O.C7C#N.CC6.N45 |
1925696 | C#Cc1cccc(NC(=O)N2CCOCC2c2c(C)n[nH]c2C)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc5c1.N14CCOCC16.c16c(C)n[nH]c1C.C34=O.N35 |
1925697 | CCn1cnnc1C1CCCN(C(=O)Nc2ccc(OC)c(F)c2)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | c16ccc5c(F)c1.C18CCCN3C1.n17cnnc18.C34=O.CC7.N46.O5C |
1925698 | CCn1cnnc1C1CCCN(C(=O)Nc2cc(OC)ccc2C)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16cc5ccc1C.C18CCCN3C1.n17cnnc18.C34=O.CC7.N46.O5C |
1925699 | COC(=O)CNC(C)c1ccc(-c2ccncc2)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc7cc1.c17ccncc1.C3(=O)C4.C56C.CO3.N45 |
1925700 | C=CCOc1cccnc1C(=O)Nc1cccc2[nH]cnc12 | [C][=C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2[nH]cnc12.c15cccnc17.C=CC4.C37=O.O45.N36 |
1925701 | CC(NCC(=O)NC(C)(C#N)C1CC1)c1c(F)cccc1Cl | [C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c17c(F)cccc1Cl.C56(C)C#N.C4C2=O.CC37.C16CC1.N34.N25 |
1925703 | O=C(c1cc(F)cc2cccnc12)N(CCO)CCCO | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][C][O] | c16cc(F)cc2cccnc12.C5CCO.O=C36.N345.C4CO |
1925704 | Cc1cscc1C(=O)N1CCC(c2ccnn2CCO)CC1 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=C][C][=N][N][Ring1][Branch1][C][C][O][C][C][Ring1][=C] | N13CCC6CC1.Cc1cscc14.c16ccnn15.C34=O.C5CO |
1925705 | CCc1oc(C(=O)N2CCC(c3ccnn3CCO)CC2)cc1C | [C][C][C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=C][C][=N][N][Ring1][Branch1][C][C][O][C][C][Ring1][=C][=C][C][=Ring2][Ring1][Branch1][C] | c17oc5cc1C.N14CCC8CC1.c18ccnn16.C45=O.C6CO.CC7 |
1925706 | CCc1cc(C)c(C(=O)N2CCC(c3ccnn3CCO)CC2)o1 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=C][C][=N][N][Ring1][Branch1][C][C][O][C][C][Ring1][=C][O][Ring2][Ring1][=Branch1] | c17cc(C)c5o1.N14CCC8CC1.c18ccnn16.C45=O.C6CO.CC7 |
1925707 | O=C(CCc1cccs1)N1CCC(c2ccnn2CCO)CC1 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][O][C][=C][C][=N][N][Ring1][Branch1][C][C][O][C][C][Ring1][=C] | N13CCC6CC1.c16ccnn14.O=C3CC5.c15cccs1.C4CO |
1925708 | Cc1cc(NC(=O)CNC(C)c2ccc(-n3ccnn3)cc2)n(C)n1 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | Cc1cc7n(C)n1.c18ccc9cc1.n19ccnn1.C4(=O)C5.C68C.N47.N56 |
1925709 | CC(=O)N1CCN(Cc2ccc(F)cc2C#N)C(C)(C)C1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] | N13CCN4C(C)(C)C1.c15ccc(F)cc1C#N.CC3=O.C45 |
1925710 | O=c1cc(CNS(=O)(=O)CC2CCOCC2)cc[nH]1 | [O][=C][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][NH1][Ring2][Ring1][C] | O=c1cc6cc[nH]1.C15CCOCC1.S4(=O)(=O)C5.C36.N34 |
1925712 | Cn1cc(S(=O)(=O)NCC2(CCO)CCCCC2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S4(=O)=O)cn1.C156CCCCC1.C6CO.N34.C35 |
1925713 | CCN(C(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1)C(C)C | [C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring1][S][C][Branch1][C][C][C] | c19ccc5c(F)c1.N14CCN7CC1.N368.C34=O.C8(C)C.CC6.C79.O5C |
1925714 | COc1cc(C(=O)N2CCN(CCCn3ccnc3)CC2)ccc1C | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][C] | c15cc7ccc1C.N14CCN6CC1.n18ccnc1.C6CC8.C47=O.CO5 |
1925715 | Cn1c(SCC2CCC(C)(C)CC2)nnc1N1CCOCC1 | [C][N][C][Branch1][P][S][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | C15CCC(C)(C)CC1.Cn1c4nnc16.N14CCOCC1.S36.C35 |
1925716 | CN(C)C(=O)N1CCN(Cc2cn(C)nc2C(C)(C)C)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P] | N14CCN5CC1.c17cn(C)nc16.C6(C)(C)C.CN3C.C34=O.C57 |
1925717 | CCc1nn(C)cc1CN1CCN(C(=O)OC)CC1 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] | c15nn(C)cc16.N14CCN3CC1.C23=O.CC5.C46.O2C |
1925718 | COc1cccc(-n2cnnc2SCc2nc(C3CC3)n[nH]2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14cccc7c1.n17cnnc18.c16nc9n[nH]1.C19CC1.CO4.S58.C56 |
1925719 | Cc1c(Cl)ccc2ccc(NCC(C)O)nc12 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Branch1][Branch2][N][C][C][Branch1][C][C][O][N][=C][Ring1][S][Ring1][O] | Cc1c(Cl)ccc2ccc4nc12.C3C(C)O.N34 |
1925720 | COCCN(Cc1ccccn1)C(=O)C1CCc2c(Cl)cccc21 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)C1CCc2c(Cl)cccc21.c17ccccn1.C4C5.N356.CO4.C67 |
1925722 | COCC(O)CNc1ccc2ccc(Cl)c(C)c2n1 | [C][O][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][N] | c15ccc2ccc(Cl)c(C)c2n1.C3C(O)C4.CO3.N45 |
1925723 | Cc1c(Cl)ccc2ccc(NC(CO)CO)nc12 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Branch1][=Branch2][N][C][Branch1][Ring1][C][O][C][O][N][=C][Ring1][P][Ring1][N] | Cc1c(Cl)ccc2ccc4nc12.C3(CO)CO.N34 |
1925724 | Cc1ccnc(NCC2COC3(CCCCC3)O2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][C] | C16COC2(CCCCC2)O1.Cc1ccnc5n1.N45.C46 |
1925725 | O=C(NCc1ccsc1)NCC1COC2(CCCCC2)O1 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COC2(CCCCC2)O1.c18ccsc1.O=C34.N35.C58.N46.C67 |
1925727 | COc1ccc(C(N)=O)cc1NCc1cn(C)nc1-c1ccccc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccc5cc14.c16cn(C)nc17.c17ccccc1.C5(N)=O.CO2.N34.C36 |
1925728 | COC(=O)CC(C)(C)CC(=O)N(C)c1cnc2ccccc2c1 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | C3(=O)CC(C)(C)CC4=O.c15cnc2ccccc2c1.N45C.CO3 |
1925729 | O=C(Cc1ccc(F)c(F)c1)NC1COc2ccccc2C1=O | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | C14COc2ccccc2C1=O.c15ccc(F)c(F)c1.O=C3C5.N34 |
1925730 | O=C(NCC1COC2(CCCCC2)O1)c1cscn1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][S][C][=N][Ring1][Branch1] | C16COC2(CCCCC2)O1.c15cscn1.O=C35.N34.C46 |
1925731 | Cc1ccnc(C(NC(=O)C(O)c2ccccc2)C2CC2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | Cc1ccnc5n1.c17ccccc1.C3(=O)C7O.C456.C16CC1.N34 |
1925732 | O=C(CCn1cncn1)Nc1ccc(-n2ncc3ccccc32)cc1 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C] | n17ncc2ccccc21.c15ccc7cc1.O=C4CC6.n16cncn1.N45 |
1925733 | O=C(Cn1ccccc1=O)Nc1ccc(-n2ncc3ccccc32)cc1 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C] | n17ncc2ccccc21.n16ccccc1=O.c15ccc7cc1.O=C4C6.N45 |
1925735 | Cc1cc(CC(=O)NCC2COC3(CCCCC3)O2)n[nH]1 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring2] | C16COC2(CCCCC2)O1.Cc1cc7n[nH]1.C7C4=O.N45.C56 |
1925736 | CCn1c(=NC(=O)Cc2ccn[nH]2)[nH]c2cc(C)ccc21 | [C][C][N][C][=Branch1][=C][=N][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][Ring1][Branch1][NH1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | n13c(=NC(=O)C4)[nH]c2cc(C)ccc21.c14ccn[nH]1.CC3 |
1925737 | CC(C)(C)C(=O)N1CCN(C(=O)CC2CCCC2)C(C)(C)C1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] | N13CCN4C(C)(C)C1.CC(C)(C)C3=O.C15CCCC1.C4(=O)C5 |
1925738 | O=C(c1ccccc1F)N1CCN(CCCn2ccnc2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=C] | c15ccccc1F.N13CCN4CC1.n16ccnc1.C4CC6.O=C35 |
1925739 | Cc1nc(-c2ccc(NC(=O)c3ccncc3)cc2Cl)n[nH]1 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Cl][=N][NH1][Ring2][Ring1][Branch1] | c17ccc5cc1Cl.Cc1nc7n[nH]1.c16ccncc1.C46=O.N45 |
1925740 | Cc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)c(Cl)c2)c(=O)[nH]1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc6c(=O)[nH]1.c15ccc7c(Cl)c1.c17n[nH]c(C)n1.C46=O.N45 |
1925741 | COC1C(C)C(NC(=O)Nc2cc(C(=O)N(C)C)ccc2C)C1(C)C | [C][O][C][C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | C16C(C)C8C1(C)C.c17cc9ccc1C.C34=O.C59=O.N5(C)C.CO6.N38.N47 |
1925742 | CC1CN(Cc2nc3ccccc3c(=O)n2C)C(C)(C)CO1 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] | c15nc2ccccc2c(=O)n1C.CC1CN4C(C)(C)CO1.C45 |
1925744 | O=C(NC1CCOC1c1ccc(F)c(F)c1)N1CCCC1CO | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c16ccc(F)c(F)c1.C14CCOC16.N13CCCC15.O=C23.N24.C5O |
1925745 | O=C(NC1CCOC1c1ccc(F)c(F)c1)N1CCC(CO)C1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c16ccc(F)c(F)c1.C14CCOC16.N13CCC5C1.O=C23.N24.C5O |
1925746 | CCOc1cccc2cc(C(C)NCc3nc(C)no3)oc12 | [C][C][O][C][=C][C][=C][C][C][=C][Branch1][P][C][Branch1][C][C][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=Ring1][#C] | c15cccc2cc8oc12.c19nc(C)no1.C68C.CC4.O45.N67.C79 |
1925747 | COc1cccc2cc(C(C)NCC(C)(O)c3ccco3)oc12 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c14cccc2cc7oc12.C6C8(C)O.c18ccco1.C57C.CO4.N56 |
1925749 | COC(=O)CC(C)(C)CC(=O)N(C)c1cccc2ncccc12 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | C3(=O)CC(C)(C)CC4=O.c15cccc2ncccc12.N45C.CO3 |
1925750 | CCc1cnccc1C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C] | c18cnccc16.N13CCC5CC1.c17cnn(C)c1.C36=O.C47=O.CC8.N45 |
1925751 | CCc1cnccc1C(=O)Nc1cc(C(N)=O)sc1C | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][=Ring1][Branch2][C] | c16cnccc15.c13cc4sc1C.C25=O.C4(N)=O.CC6.N23 |
1925752 | O=C(N=c1[nH]ncn1-c1ccccc1)c1cccc(-c2ncn[nH]2)c1 | [O][=C][Branch1][P][N][=C][NH1][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][=C][Ring1][O] | O=C3N=c1[nH]ncn14.c13cccc5c1.c14ccccc1.c15ncn[nH]1 |
1925753 | Cc1cnn(-c2ccncc2NCc2nc(C)cs2)c1 | [C][C][C][=N][N][Branch2][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=Ring2][Ring1][Ring1] | c16ccncc14.Cc1cnn6c1.c15nc(C)cs1.N34.C35 |
1925754 | Fc1ccc(C2OCCC2NCc2ccco2)cc1F | [F][C][=C][C][=C][Branch1][P][C][O][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][F] | Fc1ccc6cc1F.C16OCCC14.c15ccco1.N34.C35 |
1925755 | Cc1cc(S(=O)(=O)Nc2ccnn2C2CCCC2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc(S3(=O)=O)c(C)o1.c14ccnn15.C15CCCC1.N34 |
1925756 | Cn1c(CO)cnc1S(=O)(=O)Cc1ccn(-c2ccccc2)n1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | Cn1c3cnc1S(=O)(=O)C4.c14ccn5n1.c15ccccc1.C3O |
1925757 | CC(C)c1cnc(S(=O)(=O)CC2CCCCO2)n1C(C)C | [C][C][Branch1][C][C][C][=C][N][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][=Branch1][N][Ring1][#C][C][Branch1][C][C][C] | c15cnc(S(=O)(=O)C4)n13.C14CCCCO1.CC5C.C3(C)C |
1925758 | OCCOCCNc1ccnc2c(F)cc(Br)cc12 | [O][C][C][O][C][C][N][C][=C][C][=N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][N][Ring1][Branch2] | c16ccnc2c(F)cc(Br)cc12.OCC3.C4C5.O34.N56 |
1925759 | Cc1cc(C)[nH]c(=NS(=O)(=O)Cc2ccc(C#N)cc2)c1 | [C][C][C][=C][Branch1][C][C][NH1][C][=Branch2][Ring1][=Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Ring2][Ring1][Ring2] | Cc1cc(C)[nH]c(=NS(=O)(=O)C3)c1.c13ccc(C#N)cc1 |
1925760 | CC1(CNC(=O)NCc2ccc(C(N)=O)o2)CCCCCC1 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][C][C][C][C][C][Ring2][Ring1][Branch1] | CC19CCCCCC1.c18ccc7o1.C34=O.C7(N)=O.C59.N35.N46.C68 |
1925761 | Cc1nc(CNC(=O)N2CCOC(Cc3ccccc3)C2)oc1C | [C][C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][O][C][=Ring2][Ring1][=Branch1][C] | Cc1nc8oc1C.N15CCOC7C1.c19ccccc1.C45=O.C68.N46.C79 |
1925762 | Cn1ncnc1CNC(=O)c1cn(-c2cccc(Cl)c2F)nn1 | [C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][=N][Ring1][=N] | c17cccc(Cl)c1F.Cn1ncnc16.c15cn7nn1.C35=O.C46.N34 |
1925763 | Cc1ccncc1NC(=O)N(C)CC(C)(C)CN1CCOCC1 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccncc16.C4C(C)(C)C5.N15CCOCC1.C23=O.N34C.N26 |
1925764 | CCCc1csc(NC(=O)N(C)Cc2cccnc2)n1 | [C][C][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P] | c17csc6n1.c18cccnc1.CCC7.C34=O.N45C.N36.C58 |
1925765 | CCCc1cnc(NC(=O)N(C)Cc2cccnc2)s1 | [C][C][C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][P] | c17cnc6s1.c18cccnc1.CCC7.C34=O.N45C.N36.C58 |
1925766 | Cc1ccnc2c1NC(=O)CN2C(=O)c1cccc2ncccc12 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | Cc1ccnc2c1NC(=O)CN23.c14cccc2ncccc12.C34=O |
1925767 | Cc1ccnc2c1NC(=O)CN2C(=O)c1ccncc1Cl | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] | Cc1ccnc2c1NC(=O)CN23.c14ccncc1Cl.C34=O |
1925768 | Cc1cc(NC(=O)c2nccnc2N)nn1-c1cccc(F)c1 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1cc4nn16.c15nccnc1N.c16cccc(F)c1.C35=O.N34 |
1925769 | Cc1cc(=O)c(C(=O)Nc2cc(C)n(-c3cccc(F)c3)n2)c[nH]1 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][=N][=C][NH1][Ring2][Ring1][#Branch1] | Cc1cc(=O)c6c[nH]1.c15cc(C)n7n1.c17cccc(F)c1.C46=O.N45 |
1925770 | CC1(C)Cc2cccc(CNCC(=O)N3CCOCC3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][O][Ring2][Ring1][Branch1] | CC1(C)Cc2cccc7c2O1.N14CCOCC1.C6C4=O.C57.N56 |
1925771 | CC1CC(C(=O)OCC2CCCN(C(=O)c3ccccc3)C2)CCO1 | [C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][O][Ring2][Ring1][Branch2] | CC1CC7CCO1.C19CCCN5C1.c18ccccc1.C47=O.C58=O.O46.C69 |
1925772 | O=C(c1ccc2[nH]ccc2c1)N1CCCCC1c1nc[nH]n1 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | c14ccc2[nH]ccc2c1.N13CCCCC15.c15nc[nH]n1.O=C34 |
1925773 | CC1C(C)N(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(N)=O)cc1 | [C][C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | CC1C(C)N3CCN15.c17ccc6cc1.C4(C)(C)C.C23=O.C6(N)=O.O24.C57 |
1925774 | CC1C(C)N(C(=O)OC(C)(C)C)CCN1Cc1cnn(C)c1 | [C][C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | CC1C(C)N3CCN15.c16cnn(C)c1.C4(C)(C)C.C23=O.O24.C56 |
1925775 | O=C(NCc1ccc(O)cc1)N1CCOC(Cc2ccccc2)C1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c17ccc(O)cc1.N14CCOC6C1.c18ccccc1.O=C34.N35.C57.C68 |
1925776 | Cc1nnc(NCc2csc(-c3cccs3)n2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][S][Ring1][P] | Cc1nnc5s1.c16csc7n1.c17cccs1.N45.C46 |
1925777 | CC(C)c1nnc(NCc2cnn(C(C)(C)C)c2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][S][Ring1][S] | c16nnc4s1.c17cnn5c1.C5(C)(C)C.CC6C.N34.C37 |
1925778 | Fc1ccc(NCc2cnn(-c3ccccc3)c2)nc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][Ring2][Ring1][Ring1] | Fc1ccc5nc1.c16cnn7c1.c17ccccc1.N45.C46 |
1925779 | Fc1ccc(Cc2nnc(NCc3cccs3)o2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc8cc1.c16nnc5o1.c17cccs1.C68.N45.C47 |
1925780 | Fc1ccccc1Cc1nnc(NCc2cccs2)o1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][N] | Fc1ccccc17.c15nnc4o1.c16cccs1.C57.N34.C36 |
1925782 | O=C(c1cccc2ncccc12)N1CCCCC1c1nc[nH]n1 | [O][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | c14cccc2ncccc12.N13CCCCC15.c15nc[nH]n1.O=C34 |
1925783 | Cc1nn(CCO)c(C)c1CNc1cnc2ccccc2c1 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14cnc2ccccc2c1.Cc1nn5c(C)c16.C5CO.C36.N34 |
1925784 | c1ccc(CNc2nc(-c3cccnc3)ns2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][S][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c1ccc6cc1.c15nc7ns1.c17cccnc1.C46.N45 |
1925785 | CCc1onc(C)c1NCc1ccc(OC)c(OC)c1OC | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C] | c18ccc2c3c14.c17onc(C)c16.CC7.N56.C58.O2C.O3C.O4C |
1925786 | CCc1cc(=O)c2cc(NS(=O)(=O)N3CCCCC3)ccc2[nH]1 | [C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][NH1][Ring2][Ring1][Branch1] | c15cc(=O)c2cc4ccc2[nH]1.N4S(=O)(=O)N1CCCCC1.CC5 |
1925787 | CC(=O)Nc1cc(NC2CCc3cc4c(cc32)OCCO4)ccc1C | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring2][C] | N7C1CCc2cc3c(cc21)OCCO3.c16cc7ccc1C.CC5=O.N56 |
1925788 | COCc1cc(NC2CCCOc3cc(F)ccc32)n2ncnc2n1 | [C][O][C][C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | N5C1CCCOc2cc(F)ccc21.c16cc5n2ncnc2n1.CO4.C46 |
1925789 | FC(F)(F)c1csc(NCC2COC3(CCOCC3)O2)n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][S][C][Branch2][Ring1][Ring1][N][C][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][P] | C16COC2(CCOCC2)O1.c17csc5n1.FC7(F)F.N45.C46 |
1925790 | CC1CCC2(CC1)OCC(CNc1ncccn1)O2 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][O][Ring1][#C] | CC1CCC2(CC1)OCC5O2.c14ncccn1.C35.N34 |
1925792 | c1cnc(NCC2COC3(CCCCCC3)O2)nc1 | [C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][O][N][=C][Ring2][Ring1][Ring1] | C16COC2(CCCCCC2)O1.c1cnc5nc1.N45.C46 |
1925793 | Clc1cnc(Cn2ccnc2-c2cnccn2)c(Cl)c1 | [Cl][C][=C][N][=C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Clc1cnc4c(Cl)c1.n13ccnc15.c15cnccn1.C34 |
1925794 | N#Cc1nc(N)n(CCNC(=O)C2CCCC2)c1C#N | [N][#C][C][N][=C][Branch1][C][N][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Ring1][S][C][#N] | N#Cc1nc(N)n6c1C#N.C15CCCC1.C6C4.C35=O.N34 |
1925795 | Cc1cccn2c(=O)cc(COc3nnc(-c4ccccc4)o3)nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1cccn2c(=O)cc7nc12.c16nnc8o1.c18ccccc1.C57.O56 |
1925796 | Cc1cc2nnc(SCc3ncc(Cl)cc3Cl)n2c(C)n1 | [C][C][=C][C][=N][N][=C][Branch1][#C][S][C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring1][#C][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc2nnc6n2c(C)n1.c15ncc(Cl)cc1Cl.S46.C45 |
1925797 | COCc1nn(Cc2ccc3ccccc3n2)c(=O)o1 | [C][O][C][C][=N][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][P] | c17ccc2ccccc2n1.c16nn5c(=O)o1.CO4.C46.C57 |
1925798 | COCc1nn(CCCc2ccc(Cl)cc2)c(=O)o1 | [C][O][C][C][=N][N][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][S] | c15nn4c(=O)o1.c16ccc(Cl)cc1.C4CC6.CO3.C35 |
1925799 | COCc1nn(Cc2cn3cc(Cl)cc(Cl)c3n2)c(=O)o1 | [C][O][C][C][=N][N][Branch2][Ring1][Branch1][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=N][Ring1][O][C][=Branch1][C][=O][O][Ring2][Ring1][C] | c17cn2cc(Cl)cc(Cl)c2n1.c16nn5c(=O)o1.CO4.C46.C57 |
1925800 | COCc1nn(CCc2c(F)cccc2Cl)c(=O)o1 | [C][O][C][C][=N][N][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][Ring1][S] | c16c(F)cccc1Cl.c15nn4c(=O)o1.C4C6.CO3.C35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.