PC-Compounds ::= { { id { id cid 5281707 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 7, 10, 11, 12, 12, 18, 27, 20, 28, 7, 8, 12, 9, 10, 13, 11, 14, 15, 16, 17, 21, 19, 22, 18, 23, 20, 24, 18, 25, 20, 26 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 59065, 10, -4 }, { 80505, 10, -4 }, { 67634, 10, -4 }, { 2417, 10, -3 }, { 106901, 10, -4 }, { 64033, 10, -4 }, { 67123, 10, -4 }, { 54092, 10, -4 }, { 76904, 10, -4 }, { 51028, 10, -4 }, { 83596, 10, -4 }, { 70724, 10, -4 }, { 47276, 10, -4 }, { 7997, 10, -3 }, { 40936, 10, -4 }, { 93816, 10, -4 }, { 37133, 10, -4 }, { 33942, 10, -4 }, { 90142, 10, -4 }, { 97112, 10, -4 }, { 49255, 10, -4 }, { 75768, 10, -4 }, { 39094, 10, -4 }, { 97912, 10, -4 }, { 32998, 10, -4 }, { 92035, 10, -4 }, { 2, 10, 0 }, { 10884, 10, -3 } }, y { { -11814, 10, -4 }, { 8871, 10, -4 }, { 2046, 10, -3 }, { -2772, 10, -4 }, { -14571, 10, -4 }, { 3518, 10, -4 }, { -5992, 10, -4 }, { 3492, 10, -4 }, { -8071, 10, -4 }, { -5964, 10, -4 }, { -64, 10, -3 }, { 1095, 10, -3 }, { 11287, 10, -4 }, { -18026, 10, -4 }, { -8282, 10, -4 }, { -2648, 10, -4 }, { 9204, 10, -4 }, { -647, 10, -4 }, { -20271, 10, -4 }, { -1253, 10, -3 }, { 17163, 10, -4 }, { -22586, 10, -4 }, { -14202, 10, -4 }, { 2007, 10, -4 }, { 13824, 10, -4 }, { -26174, 10, -4 }, { 1816, 10, -4 }, { -2046, 10, -3 } }, 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, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 17, 19 }, aid2 { 7, 10, 11, 12, 7, 8, 12, 9, 10, 13, 11, 14, 15, 16, 17, 19, 18, 20, 18, 20 } } } } } }, 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 { 411, 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 2 }, { 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 0 }, { 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 '00000371C07038000000000000000000000000000001200000003460 8000000000004891F400001A00000800000C04809800300EC00006408802A0D208000208002420 000888010608C80C27368E351A827B60A5E01508B987CBECFCCEA0000008000800004000001000 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 "3,9-dihydroxybenzofuro[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 "3,9-dihydroxy-6-benzofuro[3,2-c][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 "3,9-dihydroxy-[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 "3,9-dihydroxy-[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 "3,9-bis(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 "3,9-dihydroxybenzofuro[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/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12 (10)20-15(18)13(9)14/h1-6,16-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZZIALNLLNHEQPJ-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 { 28, 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 "268.03717335" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H8O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)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 { 799, 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 "268.03717335" } }, count { heavy-atom 20, 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 } } }