PC-Compounds ::= { { id { id cid 20923188 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 8, 12, 17, 28, 14, 16, 10, 14, 16, 21, 37, 19, 25, 11, 32, 33, 13, 18, 13, 17, 34, 15, 19, 22, 19, 20, 20, 35, 36, 23, 38, 39, 24, 40, 26, 27, 25, 41, 42, 29, 43, 30, 44, 45, 46, 47, 31, 48, 31, 49, 50 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 62619, 10, -4 }, { 82619, 10, -4 }, { 71279, 10, -4 }, { 53958, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 57619, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 57619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 92619, 10, -4 }, { 57619, 10, -4 }, { 42619, 10, -4 }, { 47619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 51419, 10, -4 }, { 67368, 10, -4 }, { 67368, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 68819, 10, -4 }, { 44519, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 60719, 10, -4 }, { 36419, 10, -4 }, { 44519, 10, -4 } }, y { { -4446, 10, -4 }, { -4446, 10, -4 }, { -9446, 10, -4 }, { 554, 10, -4 }, { 47747, 10, -4 }, { 12642, 10, -4 }, { 30195, 10, -4 }, { -13106, 10, -4 }, { 20195, 10, -4 }, { 30195, 10, -4 }, { 21535, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { 38242, 10, -4 }, { 35195, 10, -4 }, { 22148, 10, -4 }, { 4214, 10, -4 }, { 21535, 10, -4 }, { 25195, 10, -4 }, { 12874, 10, -4 }, { -21767, 10, -4 }, { 40195, 10, -4 }, { -30427, 10, -4 }, { 35195, 10, -4 }, { 25195, 10, -4 }, { -39087, 10, -4 }, { -30427, 10, -4 }, { -4446, 10, -4 }, { -47747, 10, -4 }, { -39087, 10, -4 }, { -47747, 10, -4 }, { 32315, 10, -4 }, { 36301, 10, -4 }, { 12874, 10, -4 }, { 26904, 10, -4 }, { 12874, 10, -4 }, { -13106, 10, -4 }, { -25752, 10, -4 }, { -17781, 10, -4 }, { 46395, 10, -4 }, { 38295, 10, -4 }, { 22095, 10, -4 }, { -39087, 10, -4 }, { -25058, 10, -4 }, { -10646, 10, -4 }, { -4446, 10, -4 }, { 1754, 10, -4 }, { -53117, 10, -4 }, { -39087, 10, -4 }, { -53117, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 12, 15, 15, 17, 18, 22, 23, 23, 24, 26, 27, 29, 30 }, aid2 { 19, 25, 13, 18, 13, 17, 19, 22, 20, 20, 24, 26, 27, 25, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 762, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001600000003C60 8000000000005801D000001E04104000000C0CC1DE063E8793481402A80335775470C288303722 2008D8BBBE6CD80C66FAC4F5BB9431A864C631C8E9C79DD9020E20000080000020004000010000 004000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2 -methoxy-benzenesulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-2-methoxy- N-(phenylmethyl)benzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)me thyl]-2-methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2 -methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methy l]-2-methoxy-N-(phenylmethyl)benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]- 2-methoxy-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19N3O5S/c1-30-18-10-9-16(14-25-21(26)17-8-5-1 1-23-20(17)22(25)27)12-19(18)31(28,29)24-13-15-6-3-2-4-7-15/h2-12,24H,13-14H2, 1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OJCCMZITNBEXBJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.10454189" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC =CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.10454189" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }