PC-Compounds ::= { { id { id cid 70639145 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 7, 21, 16, 36, 15, 20, 37, 8, 9, 11, 7, 10, 13, 8, 22, 10, 23, 24, 14, 25, 15, 16, 17, 26, 27, 28, 15, 29, 18, 19, 30, 20, 31, 20, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 25, right 14, rtop 29, rbottom 15, parity opposite, type planar } }, 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 { { 85991, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { 1905, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -3595, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { 2405, 10, -3 }, { 1285, 10, -3 }, { 3715, 10, -3 }, { 4525, 10, -3 }, { 2215, 10, -3 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 }, { 595, 10, -3 }, { -785, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 18681, 10, -4 }, { 2715, 10, -3 }, { 29419, 10, -4 }, { -905, 10, -3 }, { -3905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 12, 12, 16, 17, 18, 19 }, aid2 { 8, 9, 7, 10, 8, 10, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 379, 10, 0 } }, { 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 4 }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098023206800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788ECB4CE6000010800080000C000021000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methyl-phenyl)p rop-2-en-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 "(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylphenyl)-2 -propen-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylph enyl)prop-2-en-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 "(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylphenyl)pr op-2-en-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 "(E)-1-[2,4-bis(oxidanyl)phenyl]-3-(3-methoxy-4-methyl-phen yl)prop-2-en-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 "(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methyl-phenyl)p rop-2-en-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/C17H16O4/c1-11-3-4-12(9-17(11)21-2)5-8-15(19)14-7 -6-13(18)10-16(14)20/h3-10,18,20H,1-2H3/b8-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FGKVWZVUXYHUQS-VMPITWQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "284.10485899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H16O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC" }, { 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 { 668, 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 "284.10485899" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }