PC-Compounds ::= { { id { id cid 638309 }, 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 }, element { 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, 4, 5, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 5, 8, 9, 10, 10, 5, 6, 10, 7, 8, 11, 9, 12, 13, 14, 15, 19, 17, 20, 16, 21, 18, 22, 16, 23, 24, 18, 25, 26 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 45124, 10, -4 }, { 66564, 10, -4 }, { 53692, 10, -4 }, { 50091, 10, -4 }, { 53181, 10, -4 }, { 4015, 10, -3 }, { 62962, 10, -4 }, { 37086, 10, -4 }, { 69654, 10, -4 }, { 56782, 10, -4 }, { 33334, 10, -4 }, { 66028, 10, -4 }, { 26994, 10, -4 }, { 79875, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 762, 10, -2 }, { 8317, 10, -3 }, { 35313, 10, -4 }, { 61826, 10, -4 }, { 25152, 10, -4 }, { 8397, 10, -3 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 78093, 10, -4 }, { 89239, 10, -4 } }, y { { -11909, 10, -4 }, { 8776, 10, -4 }, { 20365, 10, -4 }, { 3423, 10, -4 }, { -6087, 10, -4 }, { 3398, 10, -4 }, { -8166, 10, -4 }, { -6059, 10, -4 }, { -735, 10, -4 }, { 10855, 10, -4 }, { 11193, 10, -4 }, { -18121, 10, -4 }, { -8377, 10, -4 }, { -2743, 10, -4 }, { 9109, 10, -4 }, { -742, 10, -4 }, { -20365, 10, -4 }, { -12625, 10, -4 }, { 17068, 10, -4 }, { -2268, 10, -3 }, { -14297, 10, -4 }, { 1912, 10, -4 }, { 13729, 10, -4 }, { -2059, 10, -4 }, { -26269, 10, -4 }, { -1389, 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, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 11, 12, 13, 14, 15, 17 }, aid2 { 5, 8, 9, 10, 5, 6, 10, 7, 8, 11, 9, 12, 13, 14, 15, 17, 16, 18, 16, 18 } } } } } }, 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 { 354, 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 3 }, { 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 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 '00000371C07030000000000000000000000000000001200000003460 8000000000004891F400001A00000000000C04809800300EC00004408802A0D208000208002420 000888010608C80C27368C351A823B60A5E01108A987CBCCF0CE80000000000800000000000000 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 "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 "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 "[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]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 "[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 "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/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2- 4-8-12(10)18-15/h1-8H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JBIZUYWOIKFETJ-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 { 35, 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 "236.047344113" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H8O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "236.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=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=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=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 { 394, 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 "236.047344113" } }, count { heavy-atom 18, 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 } } }