PC-Compounds ::= { { id { id cid 73384 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20 }, aid2 { 6, 28, 11, 13, 17, 33, 18, 34, 21, 35, 7, 8, 11, 9, 12, 22, 10, 23, 24, 10, 14, 15, 25, 26, 13, 16, 19, 17, 27, 18, 29, 20, 30, 18, 21, 31, 21, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 22, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 78003, 10, -4 }, { 60682, 10, -4 }, { 54812, 10, -4 }, { 75123, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 76713, 10, -4 }, { 62775, 10, -4 }, { 72662, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 56567, 10, -4 }, { 77027, 10, -4 }, { 43083, 10, -4 }, { 60714, 10, -4 }, { 71013, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 53812, 10, -4 }, { 82078, 10, -4 }, { 80367, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 50408, 10, -4 }, { 83372, 10, -4 }, { 832, 10, -2 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 57317, 10, -4 }, { 81292, 10, -4 }, { 2, 10, 0 } }, y { { 20446, 10, -4 }, { 30446, 10, -4 }, { -25121, 10, -4 }, { -27238, 10, -4 }, { 30687, 10, -4 }, { 15446, 10, -4 }, { 10446, 10, -4 }, { 8775, 10, -4 }, { 727, 10, -4 }, { -303, 10, -4 }, { 25446, 10, -4 }, { 15446, 10, -4 }, { 25446, 10, -4 }, { -756, 10, -3 }, { -9693, 10, -4 }, { 10099, 10, -4 }, { -17048, 10, -4 }, { -18122, 10, -4 }, { 30792, 10, -4 }, { 15238, 10, -4 }, { 25654, 10, -4 }, { 5441, 10, -4 }, { 5667, 10, -4 }, { 13783, 10, -4 }, { 24369, 10, -4 }, { 31272, 10, -4 }, { -6846, 10, -4 }, { 17346, 10, -4 }, { -10264, 10, -4 }, { 3899, 10, -4 }, { 36992, 10, -4 }, { 12117, 10, -4 }, { -30792, 10, -4 }, { -27857, 10, -4 }, { 27608, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 9, 10, 12, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 1, 22, 10, 14, 15, 13, 16, 19, 17, 18, 20, 18, 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 { 416, 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 4 }, { 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 '00000371C07838000000000000000000000000000001800000003460 80000000000068914000001A00000800000D44A098023006800006008002204200000208002020 000888000688880D272286311A827821A5C0150BB807C0E0FC0EA0000108001840004000021000 30800180000C000000'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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1 0-tetrol" }, { 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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,6 a,9,10-tetrol" }, { 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 "(6aS,11bR)-7,11b-dihydr o-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol" }, { 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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1 0-tetrol" }, { 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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1 0-tetrol" }, { 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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1 0-tetrol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12( 18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UWHUTZOCTZJUKC-JKSUJKDBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "286.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)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 "C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)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 { 902, 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 "286.08412354" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }