PC-Compounds ::= { { id { id cid 58065621 }, 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, 38, 39, 40, 41 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 10, 19, 40, 21, 41, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 12, 13, 11, 14, 15, 16, 32, 17, 33, 19, 34, 20, 35, 18, 36, 18, 37, 38, 21, 21, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { -595, 10, -3 }, { -4095, 10, -3 }, { -5095, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { 3405, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 5405, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { -11776, 10, -4 }, { -4873, 10, -4 }, { 3595, 10, -3 }, { 3595, 10, -3 }, { -2285, 10, -3 }, { -2285, 10, -3 }, { 5215, 10, -3 }, { 5215, 10, -3 }, { 6025, 10, -3 }, { -3905, 10, -3 }, { -3785, 10, -3 }, { -5405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 12, 13, 14, 15, 16, 17, 19, 20, 18, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 31, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098003006800002008802A05200000200002420 000888010688C809263282151280710124C0110999878ACCF0CE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,4-dihydroxyphenyl)-6-phenyl-hexan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,4-dihydroxyphenyl)-6-phenyl-1-hexanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,4-dihydroxyphenyl)-6-phenylhexan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,4-dihydroxyphenyl)-6-phenylhexan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3,4-bis(oxidanyl)phenyl]-6-phenyl-hexan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,4-dihydroxyphenyl)-6-phenyl-hexan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H20O3/c19-16(15-11-12-17(20)18(21)13-15)10-6-2 -5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13,20-21H,2,5-6,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GXALMJXQQBTTGU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "284.14124450" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H20O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCCCCC(=O)C2=CC(=C(C=C2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCCCCC(=O)C2=CC(=C(C=C2)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 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 "284.14124450" } }, 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 } } }