PC-Compounds ::= { { id { id cid 100633 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 5, 9, 8, 16, 11, 22, 10, 6, 7, 10, 12, 8, 15, 13, 11, 14, 11, 13, 23, 24, 17, 18, 16, 25, 26, 19, 27, 20, 28, 21, 29, 21, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 43798, 10, -4 }, { 25836, 10, -4 }, { 70479, 10, -4 }, { 70321, 10, -4 }, { 43958, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 52778, 10, -4 }, { 61719, 10, -4 }, { 61799, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 5274, 10, -3 }, { 25836, 10, -4 }, { 2, 10, 0 }, { 4406, 10, -3 }, { 61381, 10, -4 }, { 44022, 10, -4 }, { 61342, 10, -4 }, { 52663, 10, -4 }, { 7912, 10, -3 }, { 57988, 10, -4 }, { 43958, 10, -4 }, { 2391, 10, -3 }, { 138, 10, -2 }, { 38703, 10, -4 }, { 66762, 10, -4 }, { 3864, 10, -3 }, { 667, 10, -2 }, { 52639, 10, -4 }, { 75999, 10, -4 }, { 84477, 10, -4 }, { 8224, 10, -3 } }, y { { -2431, 10, -4 }, { -30894, 10, -4 }, { 2605, 10, -4 }, { -17878, 10, -4 }, { -12846, 10, -4 }, { -17846, 10, -4 }, { -17846, 10, -4 }, { -27846, 10, -4 }, { 2846, 10, -4 }, { -12778, 10, -4 }, { -2362, 10, -4 }, { -27846, 10, -4 }, { -32846, 10, -4 }, { 12846, 10, -4 }, { -14799, 10, -4 }, { -22846, 10, -4 }, { 17813, 10, -4 }, { 1788, 10, -3 }, { 27813, 10, -4 }, { 2788, 10, -3 }, { 32846, 10, -4 }, { -2428, 10, -4 }, { -30946, 10, -4 }, { -39046, 10, -4 }, { -8906, 10, -4 }, { -22846, 10, -4 }, { 14692, 10, -4 }, { 148, 10, -2 }, { 30892, 10, -4 }, { 31, 10, -1 }, { 39046, 10, -4 }, { -7786, 10, -4 }, { -5549, 10, -4 }, { 2929, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 10, 12, 14, 14, 15, 17, 18, 19, 20 }, aid2 { 5, 9, 8, 16, 6, 7, 10, 12, 8, 15, 13, 11, 11, 13, 17, 18, 16, 19, 20, 21, 21 } } } } } }, 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 { 478, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 '00000371C07838000000000000000000000000000001200000003060 8000000000004881F400001A00000000000C04A098023206C00004408802A85280020208002420 000888014608C80C273684351E823960A5E01508A987CAEEFCEE20000208000800004000041000 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-methoxy-2-phenyl-furo[2,3-h]chromen-4-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-methoxy-2-phenyl-4-furo[2,3-h][1]benzopyranone" }, { 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-methoxy-2-phenylfuro[2,3-h]chromen-4-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-methoxy-2-phenylfuro[2,3-h]chromen-4-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 "3-methoxy-2-phenyl-furo[2,3-h]chromen-4-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-methoxy-2-phenyl-furo[2,3-h]chromen-4-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/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)1 7(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LKPQNZRGGNOPPU-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 { 38, 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 "292.07355886" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H12O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.3" }, { 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(OC2=C(C1=O)C=CC3=C2C=CO3)C4=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(OC2=C(C1=O)C=CC3=C2C=CO3)C4=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 { 487, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.07355886" } }, count { heavy-atom 22, 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 } } }