PC-Compounds ::= { { id { id cid 20970002 }, 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, 51, 52, 53 }, 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, h, h, h, h, 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, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 7, 16, 18, 28, 23, 24, 10, 42, 20, 23, 24, 26, 30, 11, 12, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 43, 21, 20, 22, 44, 45, 22, 47, 46, 25, 26, 26, 27, 29, 48, 49, 50, 51, 30, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 51, 52, 53 }, conformers { { x { { 62619, 10, -4 }, { 71279, 10, -4 }, { 53958, 10, -4 }, { 82619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 57619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 57619, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 72619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 65719, 10, -4 }, { 52869, 10, -4 }, { 52869, 10, -4 }, { 78445, 10, -4 }, { 71542, 10, -4 }, { 56793, 10, -4 }, { 63695, 10, -4 }, { 82368, 10, -4 }, { 82368, 10, -4 }, { 71542, 10, -4 }, { 78445, 10, -4 }, { 51419, 10, -4 }, { 56419, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -8776, 10, -4 }, { -13776, 10, -4 }, { -3776, 10, -4 }, { -8776, 10, -4 }, { 43417, 10, -4 }, { 8312, 10, -4 }, { -17436, 10, -4 }, { 25865, 10, -4 }, { 15865, 10, -4 }, { -26097, 10, -4 }, { -34757, 10, -4 }, { -26097, 10, -4 }, { -43417, 10, -4 }, { -34757, 10, -4 }, { -43417, 10, -4 }, { -116, 10, -4 }, { 8544, 10, -4 }, { -116, 10, -4 }, { 17204, 10, -4 }, { 25865, 10, -4 }, { 8544, 10, -4 }, { 17204, 10, -4 }, { 33912, 10, -4 }, { 17817, 10, -4 }, { 30865, 10, -4 }, { 20865, 10, -4 }, { 35865, 10, -4 }, { -8776, 10, -4 }, { 30865, 10, -4 }, { 20865, 10, -4 }, { -20727, 10, -4 }, { -30772, 10, -4 }, { -38742, 10, -4 }, { -23976, 10, -4 }, { -19991, 10, -4 }, { -45538, 10, -4 }, { -49523, 10, -4 }, { -38742, 10, -4 }, { -30772, 10, -4 }, { -49523, 10, -4 }, { -45538, 10, -4 }, { -17436, 10, -4 }, { 8544, 10, -4 }, { 27985, 10, -4 }, { 31971, 10, -4 }, { 22574, 10, -4 }, { 8544, 10, -4 }, { 42065, 10, -4 }, { -14976, 10, -4 }, { -8776, 10, -4 }, { -2576, 10, -4 }, { 33965, 10, -4 }, { 17765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 16, 16, 17, 18, 19, 21, 25, 25, 27, 29 }, aid2 { 26, 30, 17, 18, 19, 21, 22, 22, 26, 27, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 746, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003C60 8000000000005801C000001E04104000000C2CC1DE063E8793481402A80335775470C288303722 2008D8BBBE6CD80C66FAC4F5BB9431A864D631C8E9C79DD9020E20000080000020004000010000 004000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methy l]-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 "2021.05.07" }, value sval "N-cyclohexyl-5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methy l]-2-methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-y l)methyl]-2-methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methy l]-2-methoxybenzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methy l]-N-cyclohexyl-2-methoxy-benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-cyclohexyl-5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)meth yl]-2-methoxy-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O5S/c1-29-17-10-9-14(12-18(17)30(27,28)23 -15-6-3-2-4-7-15)13-24-20(25)16-8-5-11-22-19(16)21(24)26/h5,8-12,15,23H,2-4,6- 7,13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BMDFDMUDFBRYBQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.13584202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NC4CCCC C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NC4CCCC C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.13584202" } }, count { heavy-atom 30, 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 } } }