PC-Compounds ::= { { id { id cid 60150635 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 31, 11, 28, 12, 29, 18, 30, 7, 9, 10, 8, 13, 14, 8, 19, 20, 12, 21, 11, 22, 15, 15, 16, 23, 17, 24, 25, 18, 26, 18, 27 }, order { 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 7, ltop 5, lbottom 19, right 8, rtop 20, rbottom 6, 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 }, conformers { { x { { 6001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 }, { 7001, 10, -3 } }, y { { 3965, 10, -3 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 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 }, { 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 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 }, { 3965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 10, 11, 12, 13, 14, 16, 17 }, aid2 { 9, 10, 13, 14, 12, 11, 15, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 246, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07030000400000000000000000000000000000000003060 00000000000000014000001A00000800000C048098003006800002008002204200000200002020 0008880006088808272282111280700025C01508980780E0140E20000108000000004000021000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;hydrochlo ride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydroch loride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol; hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydroch loride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;hydroch loride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12O3.ClH/c15-12-5-3-10(4-6-12)1-2-11-7-13(16) 9-14(17)8-11;/h1-9,15-17H;1H/b2-1+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBEUYOGJAQKBPS-TYYBGVCCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.0553220" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H13ClO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.70" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 607, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.0553220" } }, count { heavy-atom 18, 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 } } }