ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
19414 | CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.C15CCCCC1.C2(=O)C3.N345.CN2 |
19415 | Cc1cc(C)n(-c2ncnc3sc(C)c(C)c23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][N][=Ring1][P] | c14ncnc2sc(C)c(C)c12.Cc1cc(C)n4n1 |
19416 | COc1ccc(C(=O)NC2CCCC2)cc1Br | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Br] | c14ccc6cc1Br.C15CCCC1.C36=O.CO4.N35 |
19417 | COC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 | [C][O][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C] | c15nc2nc7cc6n2n1.c17cccs1.C6(F)(F)F.C45=O.CO4 |
19418 | COc1ccc2c(c1)nc(C)n2Cc1ccccc1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc2c(c1)nc(C)n24.c15ccccc1.CO3.C45 |
19420 | Cc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c14nc2c(n1O)CCCC2.Cc1ccc5cc1.C45=O |
19421 | Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][=N][N][=C][Ring1][#Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][C][C][C][Ring1][=Branch1] | Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1 |
19422 | Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 | [N][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 |
19423 | Cn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 | [C][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | Cn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 |
19424 | Cc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3 | [C][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N] | Cc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3 |
19425 | Cc1ccccc1C(=O)Nc1ccc(Br)cn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | Cc1ccccc14.c13ccc(Br)cn1.C24=O.N23 |
19426 | CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c1%10ccc8cc1.C19CCCCC1.C4(=O)C7.C3%10=O.C59=O.CC6.O36.N48.N57 |
19434 | O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc(S4(=O)=O)cc1.N13CCCCC1.N14CCCC1.O=C35 |
19440 | O=C(COc1ccccc1)NCC(=O)Nc1nncs1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c15ccccc1.c17nncs1.O=C2C4.C6C3=O.O45.N26.N37 |
19441 | O=c1c2c3c(sc2n2nnnc2n1-c1ccccc1)CCC3 | [O][=C][C][C][=C][Branch2][Ring1][#Branch1][S][C][=Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | O=c1c2c3c(sc2n2nnnc2n14)CCC3.c14ccccc1 |
19442 | COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.C18CCCCC1.C4(=O)C6.C39=O.C58=O.CO3.N47.N56 |
19443 | COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c17ccc2c(c1)OCO2.c15ccc8cc16.C48=O.CO5.N47.O6C |
19444 | COC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc(S6(=O)=O)cc1.N16CCOCC1.C3(=O)C5.C47=O.CO3.N45 |
19445 | CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1C(=O)C(O)(CC4=O)c2ccccc21.c14ccc2c(c1)OCO2 |
19446 | COc1ccc(OC)c(C(C)NC(=O)c2cccc(F)c2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c8c1.c17cccc(F)c1.C68C.C37=O.CO4.O5C.N36 |
19447 | CNC(=O)C1=C(C)NC(=O)NC1c1ccccc1F | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)NC(=O)NC13.c13ccccc1F.CN2 |
19449 | COC(=O)C1=C(C)NC(=O)NC1C=Cc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)NC1C=3.C=3c1ccccc1.CO2 |
19450 | COC(=O)Cn1cnc2sc(C)c(C)c2c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n14cnc2sc(C)c(C)c2c1=O.C3(=O)C4.CO3 |
19451 | Cc1ccc(C)c(NC(=O)CSc2nnnn2C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c16nnnn1C.C3(=O)C4.N35.S46 |
19452 | CC(C)Oc1ccccc1NC(=O)CSc1nnnn1C | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c14ccccc16.c17nnnn1C.C2(=O)C5.CC3C.O34.N26.S57 |
19453 | CNC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c13ccc(Cl)cc1.CN2 |
19454 | CC(=O)Nc1ccc(S(=O)(=O)n2cncn2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][=C] | c14ccc(S(=O)(=O)n2cncn2)cc1.CC3=O.N34 |
19455 | O=C(NCC(=O)N1CCCCC1)C1CCCCC1 | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | N13CCCCC1.C15CCCCC1.C4C3=O.O=C25.N24 |
19456 | CC(NC(=O)C1CCCC1)c1ccc2c(c1)OCCO2 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C15CCCC1.CC46.C35=O.N34 |
19457 | Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.C17CCCCC1.C3(=O)C5.C47=O.N36.N45 |
19458 | CC(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccco1.CC46.C35=O.N34 |
19459 | Cc1ccc(-c2nnc(C(=O)c3ccccc3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c16nnc4o1.c15ccccc1.C45=O |
19461 | CC(NC(=O)C1CCC1)c1ccc(Br)cc1 | [C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C14CCC1.CC35.C24=O.N23 |
19462 | CC1(C)CC2(CCOC(c3ccccc3)O2)CCO1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][C][O][Ring2][Ring1][C] | CC1(C)CC2(CCOC4O2)CCO1.c14ccccc1 |
19463 | COc1ccc(C(=O)NCc2cccnc2)cc1Br | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][Br] | c14ccc6cc1Br.c17cccnc1.C36=O.CO4.N35.C57 |
19464 | O=C1CC(C(=O)NCc2ccccc2)C2(CCCCC2)O1 | [O][=C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | O=C1CC5C2(CCCCC2)O1.c16ccccc1.C35=O.N34.C46 |
19465 | CCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C] | C17C(=O)OC2(CCCC2)C18.C37=O.C48=O.CC5.O35.O46.C6C |
19467 | CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.N13CCCCC1.N456.C37=O.CC4.C5C |
19468 | O=C1CC(C(=O)Nc2ccccc2)C2(CCCCC2)O1 | [O][=C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | O=C1CC5C2(CCCCC2)O1.c14ccccc1.C35=O.N34 |
19469 | O=C1CC(O)(C(F)(F)C(F)(F)F)Oc2ccccc21 | [O][=C][C][C][Branch1][C][O][Branch1][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=C1CC3(O)Oc2ccccc21.C3(F)(F)C(F)(F)F |
19471 | COc1ccc(OC)c(C(C)NC(=O)c2ccco2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c14ccc5c8c1.c17ccco1.C68C.C37=O.CO4.O5C.N36 |
19472 | O=C(Cn1ncnn1)OCc1ccccc1Cl | [O][=C][Branch1][=Branch2][C][N][N][=C][N][=N][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.n14ncnn1.O=C2C4.O23.C35 |
19473 | CCc1cc2c(=O)n(-c3ccccc3)c(SCC(N)=O)nc2s1 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c15cc2c(=O)n6c7nc2s1.c16ccccc1.C4C(N)=O.CC5.S47 |
19475 | CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C15CCCCC1.CC46.C35=O.N34 |
19476 | CCOC(=O)C(CC)n1cnc2sc(C)c(C)c2c1=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n15cnc2sc(C)c(C)c2c1=O.C3(=O)C5CC.CC4.O34 |
19477 | Cc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.C17CCCCC1.C3(=O)C5.C47=O.N36.N45 |
19478 | COC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c16ccc5cc1.c17nnnn16.C2(=O)C4.C35=O.CO2.S47.O3C |
19479 | COC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc6cc1.C2(=O)C4C.C6(C)(C)C.C35=O.CO2.N34 |
19480 | CNC(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | C2(=O)C1=C(C)NC(=O)NC13.c13c(F)cccc1Cl.CN2 |
19481 | COc1cccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c16cccc8c1.c19ccc7cc1.C8(=O)C5.C39=O.C4(C)=O.CO6.O35.N47 |
19483 | O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | c15ccc(S4(=O)=O)cc1.N14CCOCC1.N13CCCC1.O=C35 |
19485 | CC1CCc2sc3ncnc(N4CCCC4)c3c2C1 | [C][C][C][C][C][S][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][C][Ring2][Ring1][C] | CC1CCc2sc3ncnc5c3c2C1.N15CCCC1 |
19486 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.c15nccs1.O34.N25 |
19487 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccn1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.c15ccccn1.O34.N25 |
19488 | Cc1cccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cccc6n1.c15ccc(Cl)cc1.C3(=O)C4(C)C.N36.O45 |
19489 | CC1CCc2sc3ncnc(NCc4cccnc4)c3c2C1 | [C][C][C][C][C][S][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CC1CCc2sc3ncnc6c3c2C1.c17cccnc1.N56.C57 |
19490 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1cccnc1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.c16cccnc1.O34.N25.C56 |
19491 | CC(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1.c15ncccn1.CC3C2=O.O34.N25 |
19492 | CC(Oc1ccc(Cl)cc1)C(=O)NCc1cccnc1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.c16cccnc1.CC3C2=O.O34.N25.C56 |
19493 | O=C(CCCC1CCCCC1)NCC1CCCO1 | [O][=C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | O=C2CCC5.C15CCCCC1.C14CCCO1.N23.C34 |
19495 | O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] | O=c1oc2ccccc2c2c1SC3C2.C3(F)(F)F |
19497 | CN(C)S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN(C)S(=O)(=O)N34.N12CCOCC1.c14ccccc1.C3C2=O |
19498 | CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18ccc(F)cc1.C5C8=O.CC4=O.C37=O.N46.O35 |
19499 | CNC(=O)C1=C(C)NC(=O)NC1c1cccs1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c13cccs1.CN2 |
19500 | CC(C)(C)NC(=O)CSc1nccn1Cc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nccn15.c16ccccc1.CC3(C)C.C2(=O)C4.N23.S47.C56 |
19504 | CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.N13CCOCC1.N456.C37=O.CC4.C5C |
19505 | COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c19ccc7c(C)c1.C18CCCCC1.C4(=O)C6.C39=O.C58=O.CO3.N47.N56 |
19509 | Cc1ccc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.N13CCC(C)CC1.C4C3=O.S5(C)(=O)=O.N456 |
19510 | Cc1ccc(C)c(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][Branch1][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] | Cc1ccc(C)c7c1.c18ccncc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
19511 | O=C(CSc1ccc(Cl)cc1)NCc1ccccn1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc(Cl)cc1.c15ccccn1.O=C2C4.S46.N23.C35 |
19512 | COC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc(S6(=O)=O)cc1.N16CCCCC1.C3(=O)C5.C47=O.CO3.N45 |
19513 | CC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.C17CCCCC1.C3(=O)C5.CC8=O.C47=O.N36.N45 |
19514 | Cc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1 | [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] | Cc1ccc6cc1.N13CCCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
19515 | Cc1cccc(N2CC(C(=O)OCC(=O)c3ccccc3)CC2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2] | Cc1cccc8c1.N18CC6CC1=O.c17ccccc1.C5C7=O.C46=O.O45 |
19518 | COc1ccccc1OCC(O)Cn1cnc2cc(C)c(C)cc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O] | n16cnc2cc(C)c(C)cc21.c14ccccc15.C3C(O)C6.CO4.O35 |
19519 | COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | c14ccc6cc1Cl.c15ccc7cc1.C36=O.C7(C)=O.CO4.N35 |
19520 | O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(S4(=O)=O)cc1.N13CCOCC1.N14CCCC1.O=C35 |
19521 | O=C(CNC(=O)C1CCCCC1)NC1CCCCC1 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | C16CCCCC1.C15CCCCC1.O=C2C4.C36=O.N34.N25 |
19523 | Cc1nc2ccccc2n1CC(O)COc1ccc(Cl)cc1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc2ccccc2n15.c14ccc(Cl)cc1.C5C(O)C3.O34 |
19524 | Oc1ccccc1-c1cc(C(F)(F)C(F)F)no1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=N][O][Ring1][O] | Oc1ccccc13.c13cc2no1.C2(F)(F)C(F)F |
19525 | OC(COc1ccc(F)cc1)Cn1cnc2ccccc21 | [O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c14ccc(F)cc1.OC(C3)C5.O34 |
19526 | O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15ccc(S4(=O)=O)cc1.N14CCCC1.N13CCCC1.O=C35 |
19528 | O=C1CC(O)(C(F)(F)C(F)(F)F)Oc2ccc(Cl)cc21 | [O][=C][C][C][Branch1][C][O][Branch1][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | O=C1CC3(O)Oc2ccc(Cl)cc21.C3(F)(F)C(F)(F)F |
19529 | Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cc6cc(C)c1.N13CCC(C)CC1.C4C3=O.S5(C)(=O)=O.N456 |
19530 | Cc1cc(C)cc(N(CC(=O)NCc2cccnc2)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][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.c18cccnc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
19531 | CCOC(=O)C1=C(C)NC(=O)NC1C=Cc1ccccc1OC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)C1=C(C)NC(=O)NC1C=5.C=5c1ccccc14.CC3.O23.O4C |
19532 | Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][Branch1][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][Ring2][Ring1][=Branch1] | Cc1ccc(C)c6c1.c17cccnc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
19533 | CCc1cccc(C)c1NC(=O)CSc1nccn1C | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | c15cccc(C)c14.c16nccn1C.C2(=O)C3.CC5.N24.S36 |
19534 | Cc1ccc(NC(=O)Cn2nnnc2-c2nonc2N)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][=N][O][N][=C][Ring1][Branch1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc4c(C)c1.n15nnnc16.c16nonc1N.C3(=O)C5.N34 |
19535 | CS(=O)(=O)N(CC(=O)NCc1cccnc1)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][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17cccnc1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
19536 | CS(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccnc1.c16ccccc1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
19537 | CC(NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15cccc(F)c1.CC46.C35=O.N34 |
19538 | CN(C)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | S4(=O)(=O)c1ccc5cc1.N13CCOCC1.CN4C.C35=O |
19539 | COC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n14cnc2sc(C)c(C)c2c1=O.C3(=O)C4C.CO3 |
19542 | Cc1nc2ncccn2c1-c1csc(NCc2ccccc2)n1 | [C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][S][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | Cc1nc2ncccn2c16.c16csc4n1.c15ccccc1.N34.C35 |
19543 | Nc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2s1 | [N][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | Nc1oc2cc(O)ccc2c(=O)c13.c13nc2ccccc2s1 |
19544 | Nc1c(Cl)cc(NS(=O)(=O)c2ccccc2)cc1Cl | [N][C][=C][Branch1][C][Cl][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Cl] | Nc1c(Cl)cc4cc1Cl.S3(=O)(=O)c1ccccc1.N34 |
19545 | CCOc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1 | [C][C][O][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2oc7c6c2c1.c17ccccc1.C6(N)=O.CC4.O45 |
19546 | COC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C16C(=O)NCCN13.c15ccc(Cl)cc1.C2(=O)C6.C3(=O)C4.CO2.O45 |
19547 | Cc1oc2ccc(O)cc2c1C(=O)N1CCCCC1 | [C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1oc2ccc(O)cc2c14.N13CCCCC1.C34=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.