PC-Compounds ::= { { id { id cid 5281813 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 23, 23, 23 }, aid2 { 9, 12, 13, 14, 15, 28, 21, 23, 14, 19, 29, 22, 30, 9, 10, 14, 11, 12, 16, 13, 15, 17, 18, 20, 19, 24, 22, 25, 21, 26, 22, 21, 27, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 56783, 10, -4 }, { 78223, 10, -4 }, { 70911, 10, -4 }, { 104619, 10, -4 }, { 65352, 10, -4 }, { 28182, 10, -4 }, { 21888, 10, -4 }, { 6175, 10, -3 }, { 6484, 10, -3 }, { 5181, 10, -3 }, { 74622, 10, -4 }, { 48746, 10, -4 }, { 81313, 10, -4 }, { 68442, 10, -4 }, { 77688, 10, -4 }, { 44994, 10, -4 }, { 38654, 10, -4 }, { 91534, 10, -4 }, { 34851, 10, -4 }, { 87859, 10, -4 }, { 94829, 10, -4 }, { 3166, 10, -3 }, { 111281, 10, -4 }, { 46973, 10, -4 }, { 36812, 10, -4 }, { 95629, 10, -4 }, { 89753, 10, -4 }, { 72758, 10, -4 }, { 30115, 10, -4 }, { 2, 10, 0 }, { 115905, 10, -4 }, { 115412, 10, -4 }, { 106658, 10, -4 } }, y { { -7438, 10, -4 }, { 13247, 10, -4 }, { -21004, 10, -4 }, { -10195, 10, -4 }, { 24836, 10, -4 }, { 21031, 10, -4 }, { 1604, 10, -4 }, { 7894, 10, -4 }, { -1616, 10, -4 }, { 7868, 10, -4 }, { -3695, 10, -4 }, { -1588, 10, -4 }, { 3736, 10, -4 }, { 15326, 10, -4 }, { -1365, 10, -3 }, { 15664, 10, -4 }, { -3906, 10, -4 }, { 1728, 10, -4 }, { 1358, 10, -3 }, { -15894, 10, -4 }, { -8154, 10, -4 }, { 3729, 10, -4 }, { -2738, 10, -4 }, { 21539, 10, -4 }, { -9826, 10, -4 }, { 6383, 10, -4 }, { -21798, 10, -4 }, { -26922, 10, -4 }, { 26922, 10, -4 }, { -4301, 10, -4 }, { -6869, 10, -4 }, { 1886, 10, -4 }, { 1393, 10, -4 } }, style { annotation { 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, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 16, 17, 18, 19, 20 }, aid2 { 9, 12, 13, 14, 9, 10, 14, 11, 12, 16, 13, 15, 17, 18, 20, 19, 22, 21, 22, 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 { 483, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 1 }, { 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 '00000371C07838000000000000000000000000000001200000003460 8000000000004891F400001A00000800000C04809802320EC00006408802A0D208000208002420 000088010688C80D27368E351A827B61A5E01509B987CBECFCCEA1000108000840004200021000 108000000000000000'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 "1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-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 "1,8,9-trihydroxy-3-methoxy-6-benzofuro[3,2-c][1]benzopyran 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 "1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-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 "1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-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 "3-methoxy-1,8,9-tris(oxidanyl)-[1]benzofuro[3,2-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 "1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-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/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7- 4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XQDCKJKKMFWXGB-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 { 24, 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 "314.04265265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H10O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)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 { 109, 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 "314.04265265" } }, 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 } } }