ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
31587 | COc1c(C(=O)NCc2cccnc2)ccc2ccccc12 | [C][O][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c14c6ccc2ccccc12.c17cccnc1.C36=O.CO4.N35.C57 |
31588 | COc1ccc(NC(=O)C(C)Oc2cccc(Cl)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc17.c16cccc(Cl)c1.C3(=O)C4C.CO5.N38.O46.O7C |
31589 | Cc1nn(C)c(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc(S3(=O)=O)cc1.Cc1nn(C)c(C)c14.C25=O.N3(C)C.N24 |
31590 | CN(C)S(=O)(=O)c1ccc(C(=O)NCc2cccnc2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][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] | S5(=O)(=O)c1ccc6cc1.c17cccnc1.CN5C.C36=O.N34.C47 |
31591 | CCC(=O)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c17ccc8cc1.CCC9=O.C5C3=O.C4(C)=O.O56.N37.N48 |
31592 | CCOC(=O)N1CCN(C(=O)C(CC)Oc2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14CCN5CC1.C5(=O)C7CC.c18ccccc1.C34=O.CC6.O36.O78 |
31593 | CNC(=O)COc1ccc2cc(Br)ccc2c1 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2cc(Br)ccc2c1.C3(=O)C4.CN3.O45 |
31594 | COC(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | c18ccc6cc1.c19ccco1.C5C4=O.C38=O.CO3.O56.N47.C79 |
31595 | CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c14cccc5c1.c16ccccc1.CCC3=O.C56=O.N34 |
31596 | CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccs2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c15ccc(Cl)c6c1.c17cccs1.CCC3=O.C47=O.N35.N46 |
31597 | CC(=O)Nc1ccccc1NC(=O)Cc1ccc(C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccc(C)cc1.C3(=O)C6.CC2=O.N24.N35 |
31599 | Cc1ccc(Cc2nc(-c3cccnc3)no2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c14nc6no1.c16cccnc1.C45 |
31600 | CCOC(=O)C1CCN(C(=O)Nc2cccc(F)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | C18CCN4CC1.c17cccc(F)c1.C38=O.C45=O.CC6.O36.N57 |
31601 | COc1ccccc1NC(=O)NCc1ccncc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc16.c17ccncc1.C23=O.CO4.N26.N35.C57 |
31602 | Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O | [C][N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1c5nc2ccccc2c1=O.c14cccc(C#N)c1.S35.C34 |
31604 | O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc7cc1.c15ccc(Cl)cc1.N13CCOCC1.O=C36.C47.O45 |
31605 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17cc4c5cc16.c18ccc(C)cc1.C3(=O)C8.C27=O.CO2.O4C.O5C.N36 |
31607 | CSc1ccc(OCC(=O)N2CCc3ccccc32)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCc2ccccc21.c17ccc6cc1.C5C4=O.CS7.O56 |
31609 | Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1cc5c6cc1Cl.N13CCOCC1.C4C3=O.C6(C)C.O45 |
31610 | COc1cc(C)c(NS(C)(=O)=O)cc1C(C)C | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][Branch1][C][C][C] | c12cc(C)c4cc15.S3(C)(=O)=O.C5(C)C.CO2.N34 |
31611 | COc1ccc(NC(=O)NCCc2ccncc2)cc1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc7cc1.c18ccncc1.C34=O.C6C8.CO5.N37.N46 |
31613 | CC(Oc1cccc(Cl)c1)c1nc(-c2ccncc2)no1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14cccc(Cl)c1.c15nc6no1.c16ccncc1.CC35.O34 |
31614 | COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c14ccc6cc15.c17ccc(C)cc1.C3(=O)C7.CO4.N36.O5C |
31615 | COC(=O)c1ccc(COC(=O)c2ccncc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc8cc1.c17ccncc1.C36=O.C47=O.CO3.C58.O45 |
31616 | CCc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | c15ccc(S3(=O)=O)cc1.c14c(C)nn(C)c1C.CC5.N34 |
31617 | Cc1ccc(Cc2nc(-c3ccncc3)no2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c14nc6no1.c16ccncc1.C45 |
31618 | COC(=O)c1ccc(COC(=O)c2cnccn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc8cc1.c16cnccn1.C37=O.C46=O.CO3.C58.O45 |
31619 | COC(=O)C1CCN(C(=O)Nc2ccc(OC)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | C18CCN4CC1.c17ccc6cc1.C38=O.C45=O.CO3.N57.O6C |
31621 | CCC(Oc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c16ccc7cc1.CCC4C2=O.c15ccccc1.C3(C)=O.O45.N26.N37 |
31622 | CSc1c(C)cccc1OCC(=O)Nc1ccc(NC(C)=O)cc1 | [C][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c18c5cccc1C.c16ccc7cc1.C4C2=O.C3(C)=O.CS8.O45.N26.N37 |
31623 | CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc2c(c1)OCCO2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][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.N13CCCC1.CS5(=O)=O.C4C3=O.N456 |
31624 | CCC(Oc1ccccc1)C(=O)NCc1ccccc1OC | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17ccccc15.CCC3C2=O.c14ccccc1.O34.N26.C67.O5C |
31626 | COCc1cccc(NS(=O)(=O)Cc2ccccc2)c1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c16cccc5c1.c17ccccc1.S4(=O)(=O)C7.CO3.C36.N45 |
31627 | NC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc8cc1.c19ccccc1.NC(=O)C5.C34=O.O57.N48.O36.C69 |
31628 | CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(C)C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c16ccccc19.C4(=O)C5.CC3=O.C9(C)C.N37.N48.O56 |
31631 | c1ccc(SCc2nc(-c3cccnc3)no2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c1ccc6cc1.c15nc7no1.c17cccnc1.S46.C45 |
31635 | COC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c19ccc6c7c1.c18ccc(C)cc1C.C5C4=O.C39=O.CO3.O56.N48.O7C |
31636 | CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][N][Ring1][S][N] | c16nnc8n1N.c17ccc5o1.CCC6.C35=O.S48.C47.O3C |
31638 | CC(C)CNS(=O)(=O)c1ccc(CCC(N)=O)cc1 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | S3(=O)(=O)c1ccc4cc1.C4CC(N)=O.CC(C)C2.N23 |
31639 | Cc1cccc(OCCn2c(C(C)O)nc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][Branch1] | n16c7nc2ccccc21.Cc1cccc5c1.C4C6.C7(C)O.O45 |
31640 | Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Cc1ccc(C)n1NC2=O.c12ccc(Cl)cc1Cl |
31641 | Cc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | Cc1nnc6s1.C15CCCC1.C4C3=O.S46.N35 |
31642 | COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)c(OC)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c17ccc8c6c1.c15cccc9c1.C4(=O)C(C)C.C39=O.CO5.N37.N48.O6C |
31643 | CC1(C)CC(NC(=O)CC(c2ccc(F)cc2)c2ccco2)CCO1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1(C)CC4CCO1.c16ccc(F)cc1.C3(=O)CC56.c15ccco1.N34 |
31644 | CC(=O)c1ccc(OC(=O)COc2ccccc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1.C3(=O)C4.CC7=O.O35.O46 |
31645 | CCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C | [C][C][O][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] | c14cc(C)c(S5(=O)=O)cc1C.N15CCOCC1.CC3.O34 |
31646 | Nc1ncnc2c1c1c(c(=O)n2-c2ccccc2)CCCC1 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][#C] | Nc1ncnc2c1c1c(c(=O)n23)CCCC1.c13ccccc1 |
31647 | Cc1ccc(OCC(=O)n2ccc(C)n2)c(Br)c1 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][P] | C3C(=O)n1ccc(C)n1.Cc1ccc4c(Br)c1.O34 |
31648 | CCOc1ccc(Br)cc1C(=O)N1CCOCC1 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Br)cc15.N12CCOCC1.C25=O.CC3.O34 |
31649 | O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc16.c15ccc(F)cc1.N13CCOCC1.O=C25.C36=O.N24 |
31651 | CCN(CC)c1ncnc2c1cnn2Cc1ccc(Cl)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ncnc2c1cnn26.c17ccc(Cl)cc1.N345.CC3.C4C.C67 |
31652 | CC(C)COC(=O)Nc1ccccc1C(=O)N1CCOCC1 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N14CCOCC1.CC(C)C5.C23=O.C47=O.O25.N36 |
31653 | COc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][Branch1][C][N][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15nc(N)n(S(=O)(=O)c2ccc(C)cc2)n1.c14ccc5cc1.CO4 |
31654 | COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N] | C4(=O)n1nc5nc1N.c13ccccc14.c15ccccc1.CO3 |
31656 | Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)cc3F)nc2n1 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=C][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc7n2nc6nc2n1.c15ccc(F)cc1F.C7(F)F.C46=O.N45 |
31657 | CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.c16cccnc1.C3C2=O.CN35.N24.C46 |
31658 | C=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(C)cc1 | [C][=C][C][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n15c(N)cc(=O)nc16.c14ccc(C)cc1.C3(C)C2=O.C=CC5.S36.N24 |
31659 | COC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(C)c1C.C2(=O)C3.S4(C)(=O)=O.N345.CO2 |
31660 | COC(=O)CSc1nc(N(C)C)nc(N(C)C)n1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N] | c16nc4nc5n1.C2(=O)C3.N4(C)C.N5(C)C.CO2.S36 |
31661 | CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c16ccccc15.CC3C.C26=O.N23.N45 |
31662 | O=C(COc1ccc(F)cc1)Nc1cccc(F)c1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15cccc(F)c1.O=C2C3.O34.N25 |
31663 | COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][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] | n16c(C)cc(=O)c2ccccc21.c14ccccc15.C3(=O)C6.CO4.N35 |
31666 | CC1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring2] | CC1CCN4CC1.n15nnc6n1.c16ccccc1.C4(=O)C5 |
31667 | COC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 | [C][O][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][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc5c1.c16ccccc1.C36C2=O.C5(C)=O.CO3.N24 |
31668 | COc1cccc(NC(=O)Cn2c(C)cc(=O)c3cccc(C)c32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch1] | n17c(C)cc(=O)c2cccc(C)c21.c15cccc6c1.C4(=O)C7.CO5.N46 |
31669 | CSc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c16cccc5c1.CS6.N45 |
31670 | Cc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(C)c32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][C] | n16c(C)cc(=O)c2cccc(C)c21.Cc1ccc5cc1C.C4(=O)C6.N45 |
31671 | O=S(=O)(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch1][=N][N][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] | O=S3(=O)c1ccc2c(c1)OCCO2.c14cccc(F)c1.N34 |
31674 | CN(C(=O)C12CCC(C)(C(=O)C1)C2(C)C)c1ccccc1 | [C][N][Branch2][Ring1][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][C][=C][C][=C][Ring1][=Branch1] | C125CCC(C)(C(=O)C1)C2(C)C.c14ccccc1.CN34.C35=O |
31675 | CCc1ccc(N(CC(N)=O)S(=O)(=O)c2ccccc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccccc1.c16ccc5cc1.C3C(N)=O.N345.CC6 |
31679 | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | S4(=O)(=O)c1ccc2c(c1)OCCO2.Cc1cccc5c1C.N45 |
31680 | Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c15ccc(S4(=O)=O)cc1.Cc1ccccc16.C3(C)(C)C.C26=O.N25.N34 |
31681 | CN(C)C(=O)Oc1ccc(OC(=O)N(C)C)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c16ccc7cc1.CN4C.C24=O.C35=O.N5(C)C.O26.O37 |
31682 | CC(C)CNC(=O)c1ccccc1NC(=O)C(C)(C)C | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c16ccccc15.C3(=O)C(C)(C)C.CC(C)C4.C26=O.N24.N35 |
31683 | CC12CCC(C(=O)NC3CCCCC3)(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][Branch1][=Branch1][C][C][Ring1][#C][=O][C][Ring1][P][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.C15CCCCC1.C46=O.N45 |
31684 | Cc1ccc(CN(CC(N)=O)S(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccccc1.Cc1ccc6cc1.C4C(N)=O.N345.C36 |
31685 | O=C(Nc1ccc(F)c(Cl)c1)C1COc2ccccc2O1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14ccc(F)c(Cl)c1.O=C35.N34 |
31686 | CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P] | S3(=O)(=O)c1ccc(F)cc1.c15cccc4c1.CS5.N34 |
31687 | CC(C(N)=O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc3cc1.c14ccccc1.CC5C(N)=O.S6(C)(=O)=O.N567.O34 |
31688 | COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc9cc16.c18ccccc1%10.C39=O.C4%10=O.C7(C)C.CO5.N38.N47.O6C |
31690 | Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1ccccc16.c15ccccc17.C26=O.C37=O.C4(C)C.N25.N34 |
31692 | Cc1ccc(S(=O)(=O)N(CC(N)=O)c2cccc(C)c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S4(=O)=O)cc1.c15cccc(C)c1C.C3C(N)=O.N345 |
31693 | O=C(Nc1ccc(F)cc1F)C1COc2ccccc2O1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14ccc(F)cc1F.O=C35.N34 |
31694 | CCc1ccc(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c18ccc6cc1.c17ccccc1.C3(=O)C4C.S5(C)(=O)=O.N457.CC8.N36 |
31695 | Cc1ccc(S(=O)(=O)NCCC2(C)C3CCC2(C)C(=O)C3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.C16(C)C2CCC1(C)C(=O)C2.C4C6.N45 |
31696 | CCOC(=O)c1cnc2c(C)c(-c3ccc(C)cc3)nn2c1C | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][Ring1][=N][C][=Ring1][P][C] | c16cnc2c(C)c7nn2c1C.c17ccc(C)cc1.C46=O.CC5.O45 |
31697 | COc1ccc2cc(Br)ccc2c1CO | [C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][O] | c13ccc2cc(Br)ccc2c14.CO3.C4O |
31698 | COCC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | [C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N] | c17ccc(Cl)cc1.c15nnc6s1.C4C3=O.CO4.N35.C67 |
31699 | O=C(NCc1cccs1)c1ccccc1Br | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.c15cccs1.O=C24.N23.C35 |
31700 | COC(=O)c1cc(NC(=O)C2CC2)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S] | c18cc6cc9c1.C38=O.C57=O.C17CC1.C49=O.CO3.N56.O4C |
31701 | COc1cc(NC(=O)C2CCCO2)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Cl] | c14cc6c5cc1Cl.C17CCCO1.C37=O.CO4.N36.O5C |
31702 | CC(Oc1cccc(Cl)c1)C(=O)N1CCCC1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14cccc(Cl)c1.CC3C2=O.N12CCCC1.O34 |
31703 | CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][P][C] | c18c6sc7c1C.c19cccnc1.C38=O.C49=O.C7(C)=O.CC5.O35.N46 |
31705 | CCOC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][#C][C] | c18c6sc(C)c1C.c17ccc(C)o1.C38=O.C47=O.CC5.O35.N46 |
31707 | CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccc(F)cc1.C37=O.CC4.O45.N36.C68 |
31708 | COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][Ring1][Branch1] | c16c5sc2c1CCC2.c17ccoc1C.C36=O.C47=O.CO3.N45 |
31709 | COC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][S][C] | c16sc5nc1C.c17ccccc1.C4(=O)C7C.C36=O.CO3.N45 |
31710 | COc1ccc(CCC(=O)Nc2cccnc2)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc6cc1.c15cccnc1.C6CC3=O.CO4.N35 |
31711 | Cc1occc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cc1.Cc1occc14.C24=O.N23 |
31713 | CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(N)=O | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c14cccc(Cl)c1.c15ccccc16.CC3C2=O.C6(N)=O.O34.N25 |
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