PC-Compounds ::= { { id { id cid 5351387 }, 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 }, element { p, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 7, 8, 9, 14, 24, 15, 25, 16, 26, 20, 22, 27, 47, 48, 12, 13, 17, 18, 19, 21, 15, 28, 14, 29, 16, 16, 18, 30, 31, 20, 32, 22, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 30, right 18, rtop 11, rbottom 31, parity same, 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 }, conformers { { x { { 97942, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 111972, 10, -4 }, { 109142, 10, -4 } }, y { { 169, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 119, 10, -2 }, { 2556, 10, -3 }, { 824, 10, -3 }, { 69, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 281, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { -43, 10, -2 }, { -2731, 10, -4 }, { -5, 10, -1 }, { -13469, 10, -4 }, { -13469, 10, -4 }, { -5, 10, -1 }, { -2731, 10, -4 }, { -22731, 10, -4 }, { -312, 10, -2 }, { -33469, 10, -4 }, { -81, 10, -2 }, { -143, 10, -2 }, { -81, 10, -2 }, { 15, 10, -1 }, { 2556, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 14, 15, 19, 20, 21, 22 }, aid2 { 12, 13, 19, 21, 15, 14, 16, 16, 20, 22, 23, 23 } } } } } }, 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 { 508, 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 8 }, { 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 2 }, { 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 8 }, { 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 '00000371E0783C020000000000000000000000000000000000003060 00000000000000014000001A00000820000C048098023206800005108042204200800208002020 000888000688880D272284311A80302225C0150AA80780E01C0E20000108000040004000021000 008000000000000000'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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] dihydrogen phosphate" }, { 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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl ] dihydrogen phosphate" }, { 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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl ]phenyl] dihydrogen phosphate" }, { 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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl ] dihydrogen phosphate" }, { 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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl ] dihydrogen phosphate" }, { 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 "[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21) 5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WDOGQTQEKVLZIJ-WAYWQWQTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.09740462" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21O8P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=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 "COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OP(=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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.09740462" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }