PC-Compounds ::= { { id { id cid 46943177 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 10, 13, 14, 21, 25, 22, 25, 26, 14, 19, 32, 13, 18, 24, 26, 43, 10, 11, 28, 29, 14, 30, 12, 13, 15, 16, 17, 20, 18, 31, 21, 33, 36, 24, 34, 35, 23, 37, 22, 23, 38, 39, 40, 41, 42, 27, 44, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 14, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54153, 10, -4 }, { 74989, 10, -4 }, { 2, 10, 0 }, { 33938, 10, -4 }, { 99989, 10, -4 }, { 74989, 10, -4 }, { 3603, 10, -3 }, { 99989, 10, -4 }, { 54153, 10, -4 }, { 59989, 10, -4 }, { 44691, 10, -4 }, { 3603, 10, -3 }, { 44691, 10, -4 }, { 69989, 10, -4 }, { 3603, 10, -3 }, { 2737, 10, -3 }, { 2737, 10, -3 }, { 2737, 10, -3 }, { 84989, 10, -4 }, { 44691, 10, -4 }, { 2737, 10, -3 }, { 3603, 10, -3 }, { 44691, 10, -4 }, { 89989, 10, -4 }, { 24051, 10, -4 }, { 104989, 10, -4 }, { 114989, 10, -4 }, { 59527, 10, -4 }, { 51642, 10, -4 }, { 62806, 10, -4 }, { 22001, 10, -4 }, { 71889, 10, -4 }, { 22001, 10, -4 }, { 90815, 10, -4 }, { 83912, 10, -4 }, { 22001, 10, -4 }, { 5006, 10, -3 }, { 5006, 10, -3 }, { 84163, 10, -4 }, { 91066, 10, -4 }, { 25338, 10, -4 }, { 18155, 10, -4 }, { 103089, 10, -4 }, { 114989, 10, -4 }, { 121189, 10, -4 }, { 114989, 10, -4 } }, y { { -16101, 10, -4 }, { 606, 10, -4 }, { 33617, 10, -4 }, { 41664, 10, -4 }, { -42695, 10, -4 }, { -16714, 10, -4 }, { -18054, 10, -4 }, { -25374, 10, -4 }, { -7, 10, -4 }, { -8054, 10, -4 }, { -3054, 10, -4 }, { 1946, 10, -4 }, { -13054, 10, -4 }, { -8054, 10, -4 }, { 11946, 10, -4 }, { -3054, 10, -4 }, { 16946, 10, -4 }, { -13054, 10, -4 }, { -16714, 10, -4 }, { 16946, 10, -4 }, { 26946, 10, -4 }, { 31946, 10, -4 }, { 26946, 10, -4 }, { -25374, 10, -4 }, { 42695, 10, -4 }, { -34035, 10, -4 }, { -34035, 10, -4 }, { 3086, 10, -4 }, { 5663, 10, -4 }, { -13577, 10, -4 }, { 46, 10, -4 }, { -22083, 10, -4 }, { 13846, 10, -4 }, { -14594, 10, -4 }, { -10608, 10, -4 }, { -16154, 10, -4 }, { 13846, 10, -4 }, { 30046, 10, -4 }, { -27495, 10, -4 }, { -3148, 10, -3 }, { 4876, 10, -3 }, { 44612, 10, -4 }, { -20005, 10, -4 }, { -40235, 10, -4 }, { -34035, 10, -4 }, { -27835, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 11, 12, 15, 15, 16, 17, 20, 21, 22 }, aid2 { 13, 18, 14, 12, 13, 16, 17, 20, 18, 21, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 56, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B38000000000000000000000000000001224000003C40 0000000000005801C000001E00100000000C14E19A073E8E92C81400A802317754028288203122 2008D8A17EEC981F6672C4B19FBF382AE4D611DEE807B8DDF28EA0000100000040004000020000 008000000000000000'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-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrof uro[2,3-b]pyridine-2-carboxamide" }, { 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-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrof uro[2,3-b]pyridine-2-carboxamide" }, { 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-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-d ihydrofuro[2,3-b]pyridine-2-carboxamide" }, { 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-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrof uro[2,3-b]pyridine-2-carboxamide" }, { 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 "N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrof uro[2,3-b]pyridine-2-carboxamide" }, { 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-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrof uro[2,3-b]pyridine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O5/c1-11(23)20-6-7-21-18(24)17-9-14-13(4- 5-22-19(14)27-17)12-2-3-15-16(8-12)26-10-25-15/h2-5,8,17H,6-7,9-10H2,1H3,(H,20 ,23)(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WELMSCNGOYQPBN-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 { 13, 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 "369.13247072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCCNC(=O)C1CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCCNC(=O)C1CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4" }, { 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 { 988, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.13247072" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }