PC-Compounds ::= { { id { id cid 5381219 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 14, 18, 19, 20, 22, 44, 18, 13, 16, 17, 7, 10, 12, 8, 24, 25, 9, 26, 27, 11, 28, 29, 11, 18, 30, 31, 14, 21, 15, 32, 33, 15, 22, 19, 34, 35, 20, 36, 37, 38, 39, 40, 41, 23, 42, 23, 43 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63405, 10, -4 }, { 20116, 10, -4 }, { 28104, 10, -4 }, { 80726, 10, -4 }, { 37319, 10, -4 }, { 63405, 10, -4 }, { 63245, 10, -4 }, { 72225, 10, -4 }, { 81246, 10, -4 }, { 72066, 10, -4 }, { 81166, 10, -4 }, { 54745, 10, -4 }, { 45921, 10, -4 }, { 54745, 10, -4 }, { 45806, 10, -4 }, { 28602, 10, -4 }, { 37435, 10, -4 }, { 72066, 10, -4 }, { 2, 10, 0 }, { 28833, 10, -4 }, { 45806, 10, -4 }, { 36745, 10, -4 }, { 36745, 10, -4 }, { 61064, 10, -4 }, { 57153, 10, -4 }, { 76198, 10, -4 }, { 68215, 10, -4 }, { 87346, 10, -4 }, { 83381, 10, -4 }, { 83211, 10, -4 }, { 87282, 10, -4 }, { 48109, 10, -4 }, { 52014, 10, -4 }, { 32532, 10, -4 }, { 24562, 10, -4 }, { 39623, 10, -4 }, { 43528, 10, -4 }, { 17812, 10, -4 }, { 13907, 10, -4 }, { 24903, 10, -4 }, { 32873, 10, -4 }, { 45877, 10, -4 }, { 31388, 10, -4 }, { 22723, 10, -4 } }, y { { -2574, 10, -4 }, { -28219, 10, -4 }, { -2815, 10, -4 }, { -2574, 10, -4 }, { -1802, 10, -3 }, { 17426, 10, -4 }, { 27841, 10, -4 }, { 33119, 10, -4 }, { 27911, 10, -4 }, { 12426, 10, -4 }, { 17495, 10, -4 }, { 12426, 10, -4 }, { -1292, 10, -3 }, { 2426, 10, -4 }, { -292, 10, -3 }, { -1312, 10, -3 }, { -28019, 10, -4 }, { 2426, 10, -4 }, { -1822, 10, -3 }, { -33119, 10, -4 }, { 17773, 10, -4 }, { 2218, 10, -4 }, { 12634, 10, -4 }, { 33645, 10, -4 }, { 26686, 10, -4 }, { 37878, 10, -4 }, { 37848, 10, -4 }, { 26803, 10, -4 }, { 33731, 10, -4 }, { 11642, 10, -4 }, { 18508, 10, -4 }, { -18721, 10, -4 }, { -11773, 10, -4 }, { -8325, 10, -4 }, { -8417, 10, -4 }, { -3382, 10, -3 }, { -26872, 10, -4 }, { -12419, 10, -4 }, { -19367, 10, -4 }, { -37914, 10, -4 }, { -37822, 10, -4 }, { 23972, 10, -4 }, { 15755, 10, -4 }, { 264, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 10, 12, 12, 14, 15, 21, 22 }, aid2 { 14, 18, 10, 12, 18, 14, 21, 15, 22, 23, 23 } } } } } }, 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 { 497, 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 5 }, { 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 2 }, { 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 '00000371E07A38000000000000000000000000000000000000003C40 81000000000000910000001E00000800000C04E19806300E83000600880220D208008208002020 000888010E0CC80E273286B01B877A28E7C01598B90798E8EC8E20000208000800004000041000 100000000000000000'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 "3-hydroxy-4-(morpholinomethyl)-7,8,9,10-tetrahydrobenzo[c] chromen-6-one" }, { 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 "3-hydroxy-4-(4-morpholinylmethyl)-7,8,9,10-tetrahydrobenzo [c][1]benzopyran-6-one" }, { 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 "3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenz o[c]chromen-6-one" }, { 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 "3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenz o[c]chromen-6-one" }, { 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 "4-(morpholin-4-ylmethyl)-3-oxidanyl-7,8,9,10-tetrahydroben zo[c]chromen-6-one" }, { 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 "3-hydroxy-4-(morpholinomethyl)-7,8,9,10-tetrahydrobenzo[c] chromen-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21NO4/c20-16-6-5-13-12-3-1-2-4-14(12)18(21)23 -17(13)15(16)11-19-7-9-22-10-8-19/h5-6,20H,1-4,7-11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PCZHTJNPPCHGQF-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.14705815" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C3=C(C(=C(C=C3)O)CN4CCOCC4)OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C3=C(C(=C(C=C3)O)CN4CCOCC4)OC2=O" }, { 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 { 59, 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 "315.14705815" } }, count { heavy-atom 23, 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 } } }