PC-Compounds ::= { { id { id cid 688681 }, 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, 36, 37 }, element { o, o, o, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 6, 8, 9, 17, 23, 5, 6, 9, 7, 14, 10, 11, 15, 12, 13, 12, 11, 24, 25, 26, 17, 19, 16, 27, 18, 28, 18, 29, 20, 30, 21, 31, 22, 32, 22, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 55022, 10, -4 }, { 55138, 10, -4 }, { 46038, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 55022, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 72461, 10, -4 }, { 90382, 10, -4 }, { 81441, 10, -4 }, { 37359, 10, -4 }, { 90462, 10, -4 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 46077, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 40604, 10, -4 }, { 67056, 10, -4 }, { 95715, 10, -4 }, { 81418, 10, -4 }, { 95844, 10, -4 }, { 28617, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 39877, 10, -4 }, { 46101, 10, -4 }, { 52277, 10, -4 } }, y { { -5589, 10, -4 }, { 25104, 10, -4 }, { -2045, 10, -3 }, { 9758, 10, -4 }, { 14758, 10, -4 }, { -242, 10, -4 }, { 9758, 10, -4 }, { -45, 10, -3 }, { 15104, 10, -4 }, { -5242, 10, -4 }, { -242, 10, -4 }, { 9966, 10, -4 }, { -5484, 10, -4 }, { 25173, 10, -4 }, { 14826, 10, -4 }, { 3045, 10, -3 }, { -15484, 10, -4 }, { 25242, 10, -4 }, { -517, 10, -4 }, { -20517, 10, -4 }, { -5551, 10, -4 }, { -1555, 10, -3 }, { -3045, 10, -3 }, { -11442, 10, -4 }, { -3342, 10, -4 }, { 13086, 10, -4 }, { 2821, 10, -3 }, { 11664, 10, -4 }, { 3665, 10, -3 }, { 28321, 10, -4 }, { 5683, 10, -4 }, { -26717, 10, -4 }, { -2471, 10, -4 }, { -18671, 10, -4 }, { -30474, 10, -4 }, { -3665, 10, -3 }, { -30426, 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, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 13, 13, 14, 15, 16, 17, 19, 20, 21 }, aid2 { 6, 8, 5, 6, 9, 7, 14, 10, 11, 15, 12, 12, 11, 17, 19, 16, 18, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 483, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371C07830000000000000000000000000000000000000003060 C1000000000000C15400001A00000000000C048098023206C00004008802A05200000208002420 000888010608C80C273684351A823960A5E01108A90788C8F08EA0000300001800004000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-methoxyphenyl)benzo[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 "2021.05.07" }, value sval "3-(2-methoxyphenyl)-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 "2021.05.07" }, value sval "3-(2-methoxyphenyl)benzo[f]chromen-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-methoxyphenyl)benzo[f]chromen-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-methoxyphenyl)benzo[f]chromen-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-methoxyphenyl)benzo[f]chromen-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H14O3/c1-22-17-9-5-4-8-15(17)19-12-16(21)20-14 -7-3-2-6-13(14)10-11-18(20)23-19/h2-12H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PCTZJHHURYBJOH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.094294304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1C2=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 "2021.05.07" }, value sval "COC1=CC=CC=C1C2=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 "2021.05.07" }, value fval { 355, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.094294304" } }, count { heavy-atom 23, 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 } } }