PC-Compounds ::= { { id { id cid 3885 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 4, 8, 12, 14, 5, 9, 10, 6, 19, 20, 7, 21, 22, 8, 12, 11, 23, 24, 25, 26, 27, 28, 13, 15, 14, 14, 16, 17, 29, 18, 30, 18, 31, 32 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 39061, 10, -4 }, { 5666, 10, -3 }, { 73981, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 48, 10, -1 }, { 48, 10, -1 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 5666, 10, -3 }, { 5666, 10, -3 }, { 6532, 10, -3 }, { 6532, 10, -3 }, { 565, 10, -2 }, { 7442, 10, -3 }, { 6548, 10, -3 }, { 74501, 10, -4 }, { 23891, 10, -4 }, { 27909, 10, -4 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 20024, 10, -4 }, { 138, 10, -2 }, { 19976, 10, -4 }, { 30415, 10, -4 }, { 21954, 10, -4 }, { 19652, 10, -4 }, { 51095, 10, -4 }, { 79754, 10, -4 }, { 65456, 10, -4 }, { 79882, 10, -4 } }, y { { 75, 10, -2 }, { -22846, 10, -4 }, { -12846, 10, -4 }, { 2362, 10, -4 }, { -8054, 10, -4 }, { -13193, 10, -4 }, { -7846, 10, -4 }, { 2154, 10, -4 }, { 24, 10, -2 }, { 11041, 10, -4 }, { 7154, 10, -4 }, { -12846, 10, -4 }, { 2154, 10, -4 }, { -7846, 10, -4 }, { 17569, 10, -4 }, { 7222, 10, -4 }, { 22846, 10, -4 }, { 17638, 10, -4 }, { -6994, 10, -4 }, { -13891, 10, -4 }, { -17983, 10, -4 }, { -17891, 10, -4 }, { 86, 10, -2 }, { 2424, 10, -4 }, { -38, 10, -2 }, { 14121, 10, -4 }, { 16423, 10, -4 }, { 7962, 10, -4 }, { 20606, 10, -4 }, { 406, 10, -3 }, { 29046, 10, -4 }, { 20717, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 15, 16, 17 }, aid2 { 13, 15, 16, 17, 18, 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 { 445, 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 '00000371C07030000000000000000000000000000000000000003040 80000000000000910000001A00000000000C448098003200800004008802A05200000208002420 000888010008C808263280351882310024C00108A9878ACCE0CE80000000001000000000000000 200000000000000000'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 "2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione" }, { 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 "2,2-dimethyl-3,4-dihydrobenzo[h][1]benzopyran-5,6-dione" }, { 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 "2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione" }, { 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 "2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione" }, { 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 "2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione" }, { 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 "2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10( 9)14(11)18-15/h3-6H,7-8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QZPQTZZNNJUOLS-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 { 22, 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 "242.094294304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H14O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "242.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C" }, { 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 { 434, 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 "242.094294304" } }, 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 } } }