PC-Compounds ::= { { id { id cid 25189493 }, 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, 43, 44, 45, 46 }, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 10, 43, 10, 17, 44, 18, 45, 24, 46, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 13, 15, 16, 14, 19, 20, 14, 34, 35, 18, 36, 17, 37, 21, 21, 22, 38, 23, 39, 40, 24, 41, 24, 42 }, order { single, single, 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, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 34, right 14, rtop 35, rbottom 12, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 6538, 10, -3 }, { 7404, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 108681, 10, -4 }, { 7404, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 87375, 10, -4 }, { 95346, 10, -4 }, { 104006, 10, -4 }, { 96036, 10, -4 }, { 86686, 10, -4 }, { 78715, 10, -4 }, { 105581, 10, -4 }, { 11405, 10, -3 }, { 111781, 10, -4 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 1732, 10, -3 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 6001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 } }, y { { 47275, 10, -4 }, { 32275, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 42275, 10, -4 }, { 47275, 10, -4 }, { 47275, 10, -4 }, { 42275, 10, -4 }, { 42275, 10, -4 }, { 262, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 37526, 10, -4 }, { 37526, 10, -4 }, { 52025, 10, -4 }, { 52025, 10, -4 }, { 52025, 10, -4 }, { 52025, 10, -4 }, { 36906, 10, -4 }, { 39175, 10, -4 }, { 47645, 10, -4 }, { 393, 10, -2 }, { 381, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 }, { 693, 10, -2 }, { 44175, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 15, 16, 19, 20, 18, 17, 21, 21, 22, 23, 24, 24 } } } } } }, 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 { 305, 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 5 }, { 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 4 }, { 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 5 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04809800320E80000200880220D208000200002020 0008880106088808273282111280700025C01508980788E0140E20000108000000004000021000 000000000000000000'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 "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;pentanoic acid" }, { 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 "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;pentano ic acid" }, { 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 "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol; pentanoic acid" }, { 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 "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;pentano ic acid" }, { 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 "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;pentano ic acid" }, { 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 "5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.C5H10O2/c15-12-5-3-10(4-6-12)1-2-11-7-13 (16)9-14(17)8-11;1-2-3-4-5(6)7/h1-9,15-17H;2-4H2,1H3,(H,6,7)/b2-1+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QOTPPDRRPFOGKC-TYYBGVCCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.14672380" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(=O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O" }, { 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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.14672380" } }, count { heavy-atom 24, 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 2, tautomers -1 } } }