PC-Compounds ::= { { id { id cid 75941405 }, 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, 42 }, element { o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 8, 20, 24, 21, 39, 16, 21, 9, 11, 13, 9, 10, 15, 21, 25, 26, 14, 27, 14, 28, 16, 18, 19, 17, 29, 30, 31, 32, 33, 17, 34, 20, 35, 22, 36, 23, 23, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 15, bottom 21, below 25, parity any, type tetrahedral }, planar { left 13, ltop 6, lbottom 29, right 17, rtop 16, rbottom 34, parity any, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 66592, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 294, 10, -2 }, { -456, 10, -2 }, { 494, 10, -2 }, { -106, 10, -2 }, { 494, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { 344, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { -256, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 294, 10, -2 }, { -156, 10, -2 }, { -106, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -406, 10, -2 }, { 444, 10, -2 }, { -406, 10, -2 }, { -456, 10, -2 }, { -556, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -68, 10, -2 }, { 25, 10, -2 }, { 13, 10, -2 }, { 24031, 10, -4 }, { 263, 10, -2 }, { 34769, 10, -4 }, { -137, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -437, 10, -2 }, { -518, 10, -2 }, { 556, 10, -2 }, { -556, 10, -2 }, { -618, 10, -2 }, { -556, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 11, 12, 12, 13, 18, 19, 20, 22 }, aid2 { 9, 11, 9, 10, 15, 14, 14, 18, 19, 17, 20, 22, 23, 23 } } } } } }, 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 { 459, 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 5 }, { 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 1 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420 000888014608C80D263284351E827920A4C0110BA9878AC8B08E00000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[3-(3-methoxyphenyl)-3-oxo-prop-1-enyl]phenoxy]propan oic acid" }, { 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 "2-[3-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propano ic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propano ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propano ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[3-(3-methoxyphenyl)-3-oxidanylidene-prop-1-enyl]phen oxy]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[3-keto-3-(3-methoxyphenyl)prop-1-enyl]phenoxy]propio nic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18O5/c1-13(19(21)22)24-17-8-3-5-14(11-17)9-10 -18(20)15-6-4-7-16(12-15)23-2/h3-13H,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VRQYVBJDUMDDCU-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 { 36, 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 "326.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)O)OC1=CC=CC(=C1)C=CC(=O)C2=CC(=CC=C2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)O)OC1=CC=CC(=C1)C=CC(=O)C2=CC(=CC=C2)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 { 728, 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 "326.11542367" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }