ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
19668 | CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccccc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | N12CCCCCC1.c15ccccc1F.CS4(=O)=O.C3C2=O.N345 |
19670 | Cc1cccc(C)c1N(CC(=O)NCc1ccccn1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c16.c17ccccn1.C3C2=O.S5(C)(=O)=O.N356.N24.C47 |
19671 | COc1cc(Cl)c(S(=O)(=O)NCc2ccccn2)cc1Cl | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl] | c13cc(Cl)c(S5(=O)=O)cc1Cl.c16ccccn1.CO3.N45.C46 |
19672 | O=C(CSc1ccccc1)NCc1ccncc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccncc1.O=C2C4.S46.N23.C35 |
19673 | CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16cccnc1.CS4(=O)=O.C3C2=O.N345.N26 |
19675 | Cc1cc(N)cc(C)c1OCC(=O)N1CCOCC1 | [C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(N)cc(C)c14.N12CCOCC1.C3C2=O.O34 |
19677 | CC1CCN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)CC1 | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Branch1] | CC1CCN3CC1.c16ccccc1F.C3(=O)C4.S5(C)(=O)=O.N456 |
19678 | COc1cccc(NC(=O)C2CC(=O)OC23CCCCC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | C17CC(=O)OC12CCCCC2.c15cccc6c1.C47=O.CO5.N46 |
19679 | Cc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.N13CCCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
19680 | CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(F)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17ccccn1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
19681 | Cc1cc(C)cc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.c18ccncc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
19682 | Cc1ccc(SCC(=O)NCC2CCCO2)cc1 | [C][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc7cc1.C16CCCO1.C5C3=O.S57.N34.C46 |
19684 | Cc1ccccc1CNC(=O)C1COc2ccccc2O1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1ccccc16.C35=O.C46.N34 |
19686 | Cc1cccc(C)c1N(CC(=O)N1CCCCCC1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c15.N12CCCCCC1.C3C2=O.S4(C)(=O)=O.N345 |
19687 | CC1CCCC(C)N1C(=O)c1c(F)cccc1F | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | CC1CCCC(C)N12.c13c(F)cccc1F.C23=O |
19689 | NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | c15nc4c2c(n1)-c1ccccc1CC2.NC(=O)C3.C4(F)(F)F.S35 |
19690 | CC(C)N(C(=O)C1CC(=O)OC12CCCCC2)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C] | C16CC(=O)OC12CCCCC2.CC4C.N345.C36=O.C5(C)C |
19691 | Cc1nnc2c(NCCc3ccccc3)nc3ccccc3n12 | [C][C][=N][N][=C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1nnc2c5nc3ccccc3n12.c16ccccc1.C4C6.N45 |
19692 | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | Cc1ccccc17.N13CCC6CC1.c15ccc(F)cc1.C37=O.C46=O.N45 |
19693 | CC12CCC(C(=O)Nc3ccccc3F)(CC1=O)C2(C)C | [C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][Branch1][=Branch1][C][C][Ring1][S][=O][C][Ring2][Ring1][C][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.c15ccccc1F.C46=O.N45 |
19694 | O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | C15CCCCCC1.C16CCN4CC1.c17ccc(F)cc1.O=C36.C47=O.N35 |
19695 | COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C127CCC(C)(C(=O)C1)C2(C)C.c18ccc6cc1.C48=O.C57=O.CO4.N56 |
19697 | O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccnc1 | [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][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc(Cl)cc15.c14cccnc1.C5(F)(F)F.O=C24.N23 |
19699 | Cc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1cccc6c1.C17CCN5CC1.c18ccccc1C.C47=O.C58=O.N46 |
19700 | O=C(Nc1ccccc1F)C1CCN(C(=O)c2ccc(F)cc2)CC1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | c15ccccc1F.C16CCN4CC1.c17ccc(F)cc1.O=C36.C47=O.N35 |
19701 | O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1ccccc1.C16CCN4CC1.c15ccccc1.O=C36.N35 |
19702 | CCN(CC)C(=O)CSc1nnc(NC(C)=O)s1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2] | c18nnc7s1.C2(=O)C6.N245.C3(C)=O.CC4.C5C.S68.N37 |
19703 | COC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.c16ccco1.C2(=O)C3.N345.CO2.C46 |
19705 | Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C] | Cc1cc(C)c(S3(=O)=O)cc1C.c14ccncc1.N34 |
19706 | CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N14CCc2cc7c8cc2C1.c16ccc9cc1.C49=O.CC5.O56.O7C.O8C |
19707 | Cc1cccc(C)c1NC(=O)c1cccc(OC(C)C)c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2] | Cc1cccc(C)c15.c16cccc4c1.C26=O.C3(C)C.N25.O34 |
19708 | COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C] | C126CCC(C)(C(=O)C1)C2(C)C.c17ccccc15.C37=O.C46=O.CO3.N45 |
19709 | O=C(COC(=O)c1cccs1)c1ccc(F)cc1 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14cccs1.O=C5C3.C24=O.O23 |
19710 | CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][Branch1][#Branch1][O][C][Ring2][Ring1][Ring1][=O][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | CC12CCC7(OC1=O)C2(C)C.c16ccc2c(c1)OCCO2.C57=O.N56 |
19711 | Cc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.c17cccnc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
19712 | CCOC(=O)c1c(NC(=O)CC)sc(C(=O)OC)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C] | c18c6sc7c1C.C4(=O)CC.C28=O.C37=O.CC5.O25.N46.O3C |
19714 | O=C(C1COc2ccccc2O1)N1CCc2ccccc2C1 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14COc2ccccc2O1.N13CCc2ccccc2C1.O=C34 |
19716 | CC(C)c1ccccc1NC(=O)c1ccccc1N | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c15ccccc13.c14ccccc1N.CC5C.C24=O.N23 |
19717 | Cc1ccccc1N(CC(=O)NC1CC2CCC1C2)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc16.C17CC2CCC1C2.C4C3=O.S5(C)(=O)=O.N456.N37 |
19718 | CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccccc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c17ccccn1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
19720 | COc1ccc(NC(=O)C2COc3ccccc3O2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | C17COc2ccccc2O1.c15ccc6cc1Cl.C47=O.CO5.N46 |
19721 | CCOC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C128CCC(C)(C(=O)O1)C2(C)C.c19ccc7cc1.C49=O.C58=O.CC6.O46.N57 |
19722 | COc1ccc(N(C(C)C(=O)NC2CC2)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.C5(C)C3=O.S6(C)(=O)=O.N567.C18CC1.CO4.N38 |
19723 | Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.c18ccncc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
19724 | Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.c16ccc(F)cc1.C3C2=O.S4(C)(=O)=O.N345.N26 |
19725 | Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.c15ccccc1C#N.C4C3=O.S46.N35 |
19726 | O=C(c1ccccc1)N1CCn2c(nc3ccccc32)C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N] | N14CCn2c(nc3ccccc32)C1.c15ccccc1.O=C45 |
19727 | CC1CCCCN1C(=O)C12CCC(C)(C(=O)O1)C2(C)C | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C] | C124CCC(C)(C(=O)O1)C2(C)C.CC1CCCCN13.C34=O |
19728 | Cc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C] | Cc1ccc(S3(=O)=O)c(C)c1C.c14ccccn1.N34 |
19729 | CC1CCCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1 | [C][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][Ring2][Ring1][Ring1] | C125CCC(C)(C(=O)O1)C2(C)C.CC1CCCN4C1.C45=O |
19731 | CC12COC3(C(=O)N4CCCCCC4)CC1CCC32C | [C][C][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][C][C][Ring1][#C][Ring2][Ring1][C][C] | CC12COC36CC1CCC32C.N15CCCCCC1.C56=O |
19732 | CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.C16CCN5CC1.CC(C)C4.C36=O.N34 |
19733 | CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring1][=N][N] | c16ccc(Cl)cc1Cl.c15nnc6n1N.C3(=O)C4.CN3C.S45 |
19734 | O=C1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1 | [O][=C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | O=C1CC5C2(CCCCC2)O1.c14ccc(Cl)c(Cl)c1.C35=O.N34 |
19735 | Cc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | C16CC(=O)OC12CCCCC2.Cc1ccc5cc1.C46=O.N45 |
19736 | Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.C17CCN5CC1.c18ccccc1.C47=O.C58=O.C69.N46 |
19738 | Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc3cc1S2(=O)=O.N12CCOCC1.C3(C)C |
19740 | O=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16nnc2ccccc21.c15ccccc1.O=C3C6.C4C5=O.O34 |
19741 | Cc1nnc2c(NC3CCCCC3)nc3ccccc3n12 | [C][C][=N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1nnc2c4nc3ccccc3n12.C15CCCCC1.N45 |
19742 | O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)cc1 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n16nnc2ccccc21.c15ccc(Cl)cc1.O=C3C6.C4C5=O.O34 |
19743 | O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(Cl)cc1 | [O][=C][Branch1][S][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n16nnc2ccccc21.c15ccc(Cl)cc1.O=C3CC6.C4C5=O.O34 |
19744 | Cc1nnc2c(N3CCCCC3C)nc3ccccc3n12 | [C][C][=N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1nnc2c4nc3ccccc3n12.N14CCCCC1C |
19745 | CCC(C)Nc1nc2ccccc2n2c(C)nnc12 | [C][C][C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1] | c14nc2ccccc2n2c(C)nnc12.CCC3C.N34 |
19746 | Cc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C] | Cc1ccc(S3(=O)=O)c(C)c1C.c14cccnc1.N34 |
19747 | CCCN(CCC)c1nc2ccccc2n2c(C)nnc12 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1] | c15nc2ccccc2n2c(C)nnc12.CCC3.N345.C4CC |
19748 | CC(=O)n1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3 | [C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][S][C][=Ring1][Branch1][Ring1][P][C][C][C][C][Ring1][Branch2] | CC(=O)n1c(=O)n4c(=O)c2c3c(sc21)CCCC3.c14ccccc1 |
19749 | Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][=Ring2][Ring1][C] | Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1 |
19750 | O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | C16CCN4CC1.c17ccc(F)cc1.C15CCCCC1.O=C36.C47=O.N35 |
19752 | Cc1cc(S(=O)(=O)Nc2ccncc2)c(C)cc1Br | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][P][Br] | Cc1cc(S3(=O)=O)c(C)cc1Br.c14ccncc1.N34 |
19753 | Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc5n1.c16ccccc1C.C3C(O)C4.N35.N46 |
19754 | CCOc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.N19CC8CC1=O.c17cc(C)ccn1.C48=O.CC5.O56.N47 |
19755 | Cc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S4(=O)=O)c(C)c1C.c15ccccn1.N34.C35 |
19756 | Cn1c(=O)c2c(-c3ccccc3)n(C3CCCCC3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c5n4cc2n(C)c1=O.c15ccccc1.C14CCCCC1 |
19757 | Cc1cc(C)n(-c2nc3nonc3nc2-n2nc(C)cc2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=Ring2][Ring1][=Branch1] | c14nc2nonc2nc15.Cc1cc(C)n4n1.n15nc(C)cc1C |
19758 | CC(Sc1nc2c(N)ncnc2[nH]1)C(=O)Nc1ccc(F)cc1 | [C][C][Branch2][Ring1][C][S][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc2c(N)ncnc2[nH]1.c15ccc(F)cc1.CC4C3=O.S46.N35 |
19759 | CCOC(=O)C12C(=O)OC(C)(C)C1C2(CC)C(=O)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C125C(=O)OC(C)(C)C1C268.c17ccc(C)cc1.C35=O.C67=O.CC4.O34.C8C |
19760 | COc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c13cc(C)c(S5(=O)=O)cc1C.c16cccnc1.CO3.N45.C46 |
19762 | Cc1nnc2c(NCC3CCCO3)nc3ccccc3n12 | [C][C][=N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1nnc2c5nc3ccccc3n12.C16CCCO1.N45.C46 |
19763 | CC(=O)c1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.C16CC(=O)N8C1.C18CCCCC1.CC7=O.C46=O.N45 |
19764 | COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | c17ccccc15.C16CC(=O)N8C1.C18CCCCC1.C37=O.C46=O.CO3.N45 |
19766 | Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][N][=Ring2][Ring1][C] | Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1 |
19767 | Cc1cc(C)nc(NC(=O)c2cc3ccccc3o2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c16cc2ccccc2o1.Cc1cc(C)nc5n1.C46=O.N45 |
19768 | O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccccc1.C15CCN4CC1.N13CCCC1.O=C35 |
19769 | COc1c(S(=O)(=O)NCc2ccncc2)ccc(Cl)c1Cl | [C][O][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl] | c13c(S5(=O)=O)ccc(Cl)c1Cl.c16ccncc1.CO3.N45.C46 |
19770 | COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Ring1][S][C] | c16sc5c(C#N)c1C.c17cccnc1.C36=O.C47=O.CO3.N45 |
19773 | Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C] | Cc1cc(C)c(S3(=O)=O)cc1C.N13CCOCC1 |
19774 | COc1ccc(C(=O)Nc2ccccc2C#N)cc1Cl | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][Cl] | c14ccc6cc1Cl.c15ccccc1C#N.C36=O.CO4.N35 |
19775 | Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][C] | Cc1c3c(=O)n(C)c(=O)n1C.c14ccccc1.C34=O |
19776 | COc1ccc(C2(C(=O)N3CCCC3)CCOCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc16.C178CCOCC1.N14CCCC1.C47=O.CO5.O6C |
19777 | COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8c5c16.c17cccc9c1.C38=O.C9(C)=O.CO4.N37.O5C.O6C |
19778 | NC(=O)CSc1nc2ccccc2n1CC(N)=O | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][N][=O] | c15nc2ccccc2n14.NC(=O)C3.C4C(N)=O.S35 |
19779 | COc1ccc(C(=O)Nc2cnc3ccccc3c2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c18cnc2ccccc2c1.c15ccc9c6c17.C49=O.CO5.N48.O6C.O7C |
19780 | O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14cccc(Br)c1.O=C35.N34 |
19781 | COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1Br | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][P][Br] | c14ccc6cc1Br.c15nc(C)cc(C)n1.C36=O.CO4.N35 |
19782 | O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NC1CC1 | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][N][C][C][C][Ring1][Ring1] | c19nnc6s1.c18ccccc1.O=C3C5.C48=O.C17CC1.S59.N46.N37 |
19783 | COc1ccc(C(=O)Nc2c(C)cccc2C)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P][Cl] | c14ccc6cc1Cl.c15c(C)cccc1C.C36=O.CO4.N35 |
19784 | COc1cc(Cl)c(S(=O)(=O)NCc2ccco2)cc1Cl | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][Cl] | c13cc(Cl)c(S5(=O)=O)cc1Cl.c16ccco1.CO3.N45.C46 |
19785 | COc1cc(C)c(S(=O)(=O)NCc2ccccn2)cc1C | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c13cc(C)c(S5(=O)=O)cc1C.c16ccccn1.CO3.N45.C46 |
19786 | CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc6cc1.CC1CCN5CC1.C47=O.C17CC1.N46 |
19787 | CCNC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | C17CCN4CC1.c18ccc5cc1.C37=O.C48=O.CC6.N36.O5C |
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