PC-Compounds ::= { { id { id cid 49795289 }, 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 }, element { o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 7, 9, 11, 22, 11, 15, 33, 9, 14, 7, 8, 29, 30, 11, 31, 9, 10, 12, 13, 16, 17, 14, 32, 34, 19, 35, 36, 18, 37, 20, 38, 21, 22, 23, 24, 21, 39, 40, 27, 25, 41, 26, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 31, 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, 47, 48 }, conformers { { x { { 64103, 10, -4 }, { 84939, 10, -4 }, { 2, 10, 0 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 94939, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 99939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 99939, 10, -4 }, { 114939, 10, -4 }, { 2866, 10, -3 }, { 109939, 10, -4 }, { 69477, 10, -4 }, { 61593, 10, -4 }, { 72756, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 31951, 10, -4 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 88739, 10, -4 }, { 113039, 10, -4 }, { 96839, 10, -4 }, { 121139, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 113039, 10, -4 } }, y { { -15727, 10, -4 }, { 981, 10, -4 }, { 2732, 10, -3 }, { -1634, 10, -3 }, { -1768, 10, -3 }, { 368, 10, -4 }, { -7679, 10, -4 }, { -2679, 10, -4 }, { -1268, 10, -3 }, { 2321, 10, -4 }, { -7679, 10, -4 }, { 1232, 10, -3 }, { -2679, 10, -4 }, { -1268, 10, -3 }, { -1634, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 2732, 10, -3 }, { -25, 10, -1 }, { 2732, 10, -3 }, { 3232, 10, -3 }, { 3232, 10, -3 }, { -3366, 10, -3 }, { -25, 10, -1 }, { -4232, 10, -3 }, { -3366, 10, -3 }, { 4232, 10, -3 }, { -4232, 10, -3 }, { 346, 10, -3 }, { 6037, 10, -4 }, { -13202, 10, -4 }, { 421, 10, -4 }, { -21709, 10, -4 }, { -1578, 10, -3 }, { -14219, 10, -4 }, { -10234, 10, -4 }, { 1422, 10, -3 }, { 1422, 10, -3 }, { 3042, 10, -3 }, { 3852, 10, -3 }, { -3366, 10, -3 }, { -19631, 10, -4 }, { -4769, 10, -3 }, { -3366, 10, -3 }, { 4232, 10, -3 }, { 4852, 10, -3 }, { 4232, 10, -3 }, { -4769, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 10, 12, 12, 13, 16, 17, 18, 19, 19, 20, 23, 24, 25, 26 }, aid2 { 9, 14, 11, 9, 10, 13, 16, 17, 14, 18, 20, 21, 23, 24, 21, 25, 26, 28, 28 } } } } } }, 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 { 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 4 }, { 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 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 '00000371E07B30000000000000000000000000000001200000003C60 8000000000005801D000001E00100000000C14E19A063E8492C81400A802B17754028288203522 2008D8A17C6CD80E2672C4B59F8F3928E4D611D8E987B8DDF28E80000200000000000000040000 000000000000000000'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 "4-(3-acetylphenyl)-N-benzyl-2,3-dihydrofuro[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 "4-(3-acetylphenyl)-N-(phenylmethyl)-2,3-dihydrofuro[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 "4-(3-acetylphenyl)-N-benzyl-2,3-dihydrofuro[2,3-b]p yridine-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 "4-(3-acetylphenyl)-N-benzyl-2,3-dihydrofuro[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 "4-(3-ethanoylphenyl)-N-(phenylmethyl)-2,3-dihydrofuro[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 "4-(3-acetylphenyl)-N-benzyl-2,3-dihydrofuro[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/C23H20N2O3/c1-15(26)17-8-5-9-18(12-17)19-10-11-24 -23-20(19)13-21(28-23)22(27)25-14-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3,(H,25, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ODEQUFXUGAVGJC-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 { 34, 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 "372.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { 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)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NCC4=CC=CC=C4" }, { 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)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=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 "2021.05.07" }, value fval { 683, 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 "372.14739250" } }, count { heavy-atom 28, 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 } } }