PC-Compounds ::= { { id { id cid 5351344 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 20, 8, 21, 9, 22, 18, 23, 17, 40, 10, 11, 12, 8, 9, 10, 11, 24, 25, 14, 26, 14, 15, 16, 27, 17, 28, 19, 29, 18, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 26, right 14, rtop 13, rbottom 27, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94651, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 } }, y { { -231, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { -81, 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 }, { -22731, 10, -4 }, { -312, 10, -2 }, { -33469, 10, -4 }, { -13469, 10, -4 }, { -5, 10, -1 }, { -2731, 10, -4 }, { -2731, 10, -4 }, { -5, 10, -1 }, { -13469, 10, -4 }, { 188, 10, -2 }, { -81, 10, -2 }, { -143, 10, -2 }, { -81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 13, 13, 15, 16, 17, 18 }, aid2 { 10, 11, 8, 9, 10, 11, 15, 16, 17, 19, 18, 19 } } } } } }, 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 { 358, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 6 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098023206800006008002204200000208002020 000888000688880D272286311A80702325C0150BB80780E01C0E20000108000040004000021000 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]phenol" }, { 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]phenol" }, { 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] phenol" }, { 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]phenol" }, { 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]phenol" }, { 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]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16( 21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HVXBOLULGPECHP-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 { 37, 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 "316.13107373" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.3" }, { 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)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)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 { 572, 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 "316.13107373" } }, count { heavy-atom 23, 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 } } }