PC-Compounds ::= { { id { id cid 70143296 }, 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, 56 }, 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, 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, 7, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 9, 11, 8, 29, 54, 30, 55, 34, 56, 8, 9, 12, 8, 10, 11, 13, 14, 15, 35, 16, 36, 17, 37, 18, 38, 19, 39, 17, 40, 41, 20, 42, 20, 43, 44, 23, 25, 26, 24, 27, 28, 24, 45, 46, 30, 47, 29, 48, 32, 49, 33, 50, 31, 31, 51, 34, 52, 34, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 21, lbottom 45, right 24, rtop 46, rbottom 22, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 32018, 10, -4 }, { 32018, 10, -4 }, { 5065, 10, -3 }, { 16009, 10, -4 }, { 4199, 10, -3 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 33329, 10, -4 }, { 4199, 10, -3 }, { 33329, 10, -4 }, { 4199, 10, -3 }, { 24669, 10, -4 }, { 4199, 10, -3 }, { 33329, 10, -4 }, { 5065, 10, -3 }, { 4199, 10, -3 }, { 24669, 10, -4 }, { 33329, 10, -4 }, { 33329, 10, -4 }, { 5065, 10, -3 }, { 4199, 10, -3 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 43969, 10, -4 }, { 57998, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 57998, 10, -4 }, { 72028, 10, -4 }, { 72028, 10, -4 }, { 2796, 10, -3 }, { 47359, 10, -4 }, { 193, 10, -2 }, { 47359, 10, -4 }, { 2796, 10, -3 }, { 56019, 10, -4 }, { 33329, 10, -4 }, { 2796, 10, -3 }, { 56019, 10, -4 }, { 5065, 10, -3 }, { 16009, 10, -4 }, { 47359, 10, -4 } }, y { { 110959, 10, -4 }, { 140959, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 125959, 10, -4 }, { 125959, 10, -4 }, { 130959, 10, -4 }, { 115959, 10, -4 }, { 130959, 10, -4 }, { 115959, 10, -4 }, { 131305, 10, -4 }, { 110612, 10, -4 }, { 140959, 10, -4 }, { 125959, 10, -4 }, { 126167, 10, -4 }, { 115751, 10, -4 }, { 145959, 10, -4 }, { 130959, 10, -4 }, { 140959, 10, -4 }, { 262, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 112859, 10, -4 }, { 137505, 10, -4 }, { 104413, 10, -4 }, { 144059, 10, -4 }, { 119759, 10, -4 }, { 129288, 10, -4 }, { 11263, 10, -3 }, { 152159, 10, -4 }, { 127859, 10, -4 }, { 144059, 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 }, { 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 7, 9, 10, 10, 12, 13, 14, 15, 16, 18, 19, 21, 21, 22, 22, 25, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 9, 11, 8, 9, 12, 8, 11, 13, 14, 15, 16, 17, 18, 19, 17, 20, 20, 25, 26, 27, 28, 30, 29, 32, 33, 31, 31, 34, 34 } } } } } }, 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 { 572, 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 3 }, { 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 3 }, { 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 C1820000000000815400001A00000800000C04A098023006800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788E8F48E20000108000800004000021000 100000000000000000'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;3-phenylc hromen-4-one" }, { 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;3-pheny l-1-benzopyran-4-one" }, { 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; 3-phenylchromen-4-one" }, { 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;3-pheny lchromen-4-one" }, { 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;3-pheny lchromen-4-one" }, { 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;isoflavone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H10O2.C14H12O3/c16-15-12-8-4-5-9-14(12)17-10-1 3(15)11-6-2-1-3-7-11;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-10H;1- 9,15-17H/b;2-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DBRRSEMZEPKCNV-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.14672380" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H22O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=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 "C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=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 { 87, 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 "450.14672380" } }, count { heavy-atom 34, 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 } } }