PC-Compounds ::= { { id { id cid 66779000 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, c, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 14, 53, 15, 54, 21, 55, 6, 8, 9, 7, 12, 13, 7, 32, 33, 15, 34, 14, 35, 17, 22, 24, 18, 23, 25, 19, 36, 20, 37, 16, 16, 38, 18, 39, 40, 21, 41, 21, 42, 26, 43, 27, 44, 28, 45, 29, 46, 30, 47, 31, 48, 30, 49, 31, 50, 51, 52 }, order { 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, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 32, right 7, rtop 33, rbottom 5, parity opposite, type planar }, planar { left 17, ltop 10, lbottom 39, right 18, rtop 11, rbottom 40, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 9136, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 68671, 10, -4 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 68671, 10, -4 }, { 7404, 10, -3 }, { 866, 10, -3 }, { 28059, 10, -4 }, { 9673, 10, -3 }, { 68671, 10, -4 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 3672, 10, -3 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 9136, 10, -3 }, { 5672, 10, -3 }, { 8807, 10, -3 } }, y { { 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 }, { 2965, 10, -3 }, { 5465, 10, -3 }, { 562, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 3965, 10, -3 }, { 4465, 10, -3 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 2465, 10, -3 }, { 5965, 10, -3 }, { 2465, 10, -3 }, { 5965, 10, -3 }, { 1465, 10, -3 }, { 6965, 10, -3 }, { 1465, 10, -3 }, { 6965, 10, -3 }, { 965, 10, -3 }, { 7465, 10, -3 }, { 393, 10, -2 }, { 381, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 4275, 10, -3 }, { 4155, 10, -3 }, { 693, 10, -2 }, { 693, 10, -2 }, { 2775, 10, -3 }, { 5655, 10, -3 }, { 2775, 10, -3 }, { 5655, 10, -3 }, { 1155, 10, -3 }, { 7275, 10, -3 }, { 1155, 10, -3 }, { 7275, 10, -3 }, { 345, 10, -3 }, { 8085, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 17, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 8, 9, 12, 13, 15, 14, 22, 24, 23, 25, 19, 20, 16, 16, 18, 21, 21, 26, 27, 28, 29, 30, 31, 30, 31 } } } } } }, 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 { 395, 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 3 }, { 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 4 }, { 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 '00000371E07830000000000000000000000000000000000000003060 C1800000000000015400001A00000800000C048098003006800002008002204200000200002020 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;stilbene" }, { 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;stilbene" }, { 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; stilbene" }, { 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;stilbene" }, { 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;2-pheny lethenylbenzene" }, { 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;stilbene" }, { 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.C14H12/c15-12-5-3-10(4-6-12)1-2-11-7-13( 16)9-14(17)8-11;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-9,15-17H;1-12H/b2-1+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HOQFOJNETHAACL-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 "408.17254462" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H24O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.5" }, { 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=C(C=C1)C=CC2=CC=CC=C2.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 "2021.10.14" }, value sval "C1=CC=C(C=C1)C=CC2=CC=CC=C2.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 "2021.10.14" }, 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 "408.17254462" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }