PC-Compounds ::= { { id { id cid 2361 }, 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, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 8, 7, 4, 5, 7, 6, 11, 9, 10, 13, 12, 12, 14, 10, 22, 23, 15, 24, 25, 16, 26, 17, 18, 16, 27, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33 }, order { single, single, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, 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 { { 55022, 10, -4 }, { 55138, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72461, 10, -4 }, { 45961, 10, -4 }, { 90382, 10, -4 }, { 3732, 10, -3 }, { 81441, 10, -4 }, { 90462, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 67056, 10, -4 }, { 40604, 10, -4 }, { 95715, 10, -4 }, { 81418, 10, -4 }, { 95844, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 } }, y { { -10556, 10, -4 }, { 20137, 10, -4 }, { 4791, 10, -4 }, { 9791, 10, -4 }, { -5209, 10, -4 }, { 4791, 10, -4 }, { 10138, 10, -4 }, { -5417, 10, -4 }, { -10209, 10, -4 }, { -5209, 10, -4 }, { 20206, 10, -4 }, { 4999, 10, -4 }, { 986, 10, -3 }, { -1045, 10, -3 }, { 25484, 10, -4 }, { 20276, 10, -4 }, { -2045, 10, -3 }, { -5484, 10, -4 }, { -25484, 10, -4 }, { -10517, 10, -4 }, { -20517, 10, -4 }, { -16409, 10, -4 }, { -8309, 10, -4 }, { 23244, 10, -4 }, { 812, 10, -3 }, { 6698, 10, -4 }, { 31684, 10, -4 }, { 23355, 10, -4 }, { -2353, 10, -3 }, { 716, 10, -4 }, { -31684, 10, -4 }, { -7438, 10, -4 }, { -23638, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 11, 13, 14, 14, 15, 17, 18, 19, 20 }, aid2 { 5, 8, 4, 5, 7, 6, 11, 9, 10, 13, 12, 12, 10, 15, 16, 17, 18, 16, 19, 20, 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 { 433, 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 2 }, { 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 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 '00000371C07830000000000000000000000000000000000000003060 C1000000000000C15400001A00000000000C048098003006C00004008802A05200000208002420 000888010608C80C263684351A823960A4E01108A90788C8F08EA0000300001800004000060000 300000000000000000'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-phenylbenzo[f]chromen-1-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-phenyl-1-benzo[f][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-phenylbenzo[f]chromen-1-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-phenylbenzo[f]chromen-1-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-phenylbenzo[f]chromen-1-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-phenylbenzo[f]chromen-1-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/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10 -13-6-4-5-9-15(13)19(16)17/h1-12H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OUGIDAPQYNCXRA-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 { 44, 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 "272.083729621" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H12O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.3" }, { 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=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43" }, { 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=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43" }, { 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 { 263, 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 "272.083729621" } }, count { heavy-atom 21, 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 } } }