PC-Compounds ::= { { id { id cid 70609634 }, 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 }, 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, h, h, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 12, 14, 21, 18, 5, 6, 27, 28, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 43, 15, 16, 14, 17, 18, 15, 44, 17, 45, 46, 19, 20, 21, 22, 23, 47, 24, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 89282, 10, -4 }, { 124583, 10, -4 }, { 124583, 10, -4 }, { 54641, 10, -4 }, { 45961, 10, -4 }, { 63282, 10, -4 }, { 3732, 10, -3 }, { 71961, 10, -4 }, { 28641, 10, -4 }, { 80602, 10, -4 }, { 2, 10, 0 }, { 97922, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 106983, 10, -4 }, { 97922, 10, -4 }, { 106983, 10, -4 }, { 124583, 10, -4 }, { 133243, 10, -4 }, { 141903, 10, -4 }, { 133243, 10, -4 }, { 141903, 10, -4 }, { 150564, 10, -4 }, { 150564, 10, -4 }, { 159224, 10, -4 }, { 159224, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 67994, 10, -4 }, { 75965, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 84569, 10, -4 }, { 76598, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 107055, 10, -4 }, { 92565, 10, -4 }, { 107055, 10, -4 }, { 138612, 10, -4 }, { 136534, 10, -4 }, { 150564, 10, -4 }, { 150564, 10, -4 }, { 164593, 10, -4 }, { 164593, 10, -4 } }, y { { -17487, 10, -4 }, { -17246, 10, -4 }, { 12754, 10, -4 }, { -17621, 10, -4 }, { -12654, 10, -4 }, { -12587, 10, -4 }, { -17688, 10, -4 }, { -17554, 10, -4 }, { -12721, 10, -4 }, { -12521, 10, -4 }, { -17754, 10, -4 }, { -12454, 10, -4 }, { -2246, 10, -4 }, { -12246, 10, -4 }, { -17592, 10, -4 }, { -2038, 10, -4 }, { 3101, 10, -4 }, { 2754, 10, -4 }, { -2246, 10, -4 }, { 2754, 10, -4 }, { -12246, 10, -4 }, { 12754, 10, -4 }, { -2246, 10, -4 }, { 17754, 10, -4 }, { 2754, 10, -4 }, { 12754, 10, -4 }, { -22386, 10, -4 }, { -22355, 10, -4 }, { -7889, 10, -4 }, { -792, 10, -3 }, { -7823, 10, -4 }, { -7853, 10, -4 }, { -22452, 10, -4 }, { -22422, 10, -4 }, { -22319, 10, -4 }, { -22288, 10, -4 }, { -7956, 10, -4 }, { -7987, 10, -4 }, { -7756, 10, -4 }, { -7787, 10, -4 }, { -12397, 10, -4 }, { -20875, 10, -4 }, { -23112, 10, -4 }, { -23792, 10, -4 }, { 1083, 10, -4 }, { 93, 10, -2 }, { -15346, 10, -4 }, { 15854, 10, -4 }, { -8446, 10, -4 }, { 23954, 10, -4 }, { -346, 10, -4 }, { 15854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 12, 13, 13, 13, 14, 16, 18, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 14, 21, 15, 16, 14, 17, 18, 15, 17, 19, 21, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 464, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 9 }, { 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 '00000371E07830000000000000000000000000000000000000003060 80000000000000814000001A00000000000C04A098023206800004008802A05200000208002420 000888010608C80C273684351A823960A5E01508A98788ECFCCE20000008000800004000001000 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 "7-octoxy-3-phenyl-chromen-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 "7-octoxy-3-phenyl-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 "7-octoxy-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 "7-octoxy-3-phenylchromen-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 "7-octoxy-3-phenyl-chromen-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 "7-octoxy-3-phenyl-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26O3/c1-2-3-4-5-6-10-15-25-19-13-14-20-22(16- 19)26-17-21(23(20)24)18-11-8-7-9-12-18/h7-9,11-14,16-17H,2-6,10,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DJOMFYCUEWYOCT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 66, 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 "350.18819469" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3" }, { 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 { 355, 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 "350.18819469" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }