PC-Compounds ::= { { id { id cid 5321393 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 7, 48, 19, 63, 23, 70, 24, 7, 9, 11, 7, 10, 12, 11, 12, 13, 14, 35, 36, 15, 37, 38, 39, 40, 22, 41, 20, 42, 21, 43, 18, 19, 23, 19, 24, 25, 27, 44, 45, 29, 30, 31, 32, 24, 46, 26, 26, 47, 49, 28, 50, 33, 34, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 8, lbottom 41, right 22, rtop 46, rbottom 24, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 77331, 10, -4 }, { 75252, 10, -4 }, { 57932, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 94651, 10, -4 }, { 135683, 10, -4 }, { 137953, 10, -4 }, { 129483, 10, -4 }, { 117723, 10, -4 }, { 123923, 10, -4 }, { 130123, 10, -4 }, { 106603, 10, -4 } }, y { { -3905, 10, -3 }, { 595, 10, -3 }, { 3595, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -2905, 10, -3 }, { -905, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 595, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { 3095, 10, -3 }, { 3595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { -338, 10, -2 }, { -338, 10, -2 }, { -338, 10, -2 }, { -338, 10, -2 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 285, 10, -3 }, { 3405, 10, -3 }, { -4215, 10, -3 }, { 4215, 10, -3 }, { 2715, 10, -3 }, { -29419, 10, -4 }, { -2095, 10, -3 }, { -18681, 10, -4 }, { -3905, 10, -3 }, { -4525, 10, -3 }, { -3905, 10, -3 }, { -18681, 10, -4 }, { -2095, 10, -3 }, { -29419, 10, -4 }, { -3905, 10, -3 }, { -4525, 10, -3 }, { -3905, 10, -3 }, { 285, 10, -3 }, { 15581, 10, -4 }, { 2405, 10, -3 }, { 26319, 10, -4 }, { 595, 10, -3 }, { -25, 10, -3 }, { 595, 10, -3 }, { 4215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 16, 16, 17, 17, 23, 25 }, aid2 { 7, 11, 7, 12, 11, 12, 19, 23, 19, 25, 26, 26 } } } } } }, 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 { 748, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098003206800002008802A05200000200002420 000888010608C808273682151280714025E01508998788ECE4CE20000208000800004000041000 100000000000000000'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 "(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hy droxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one" }, { 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 "(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hy droxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-propen-1-one" }, { 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 "(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]- 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one" }, { 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 "(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hy droxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one" }, { 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 "(E)-3-[3,5-bis(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-1-[3 -(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]prop-2-en-1-one" }, { 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 "(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hy droxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12- 8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H ,11-13H2,1-6H3/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YAPAFDNQABLIIN-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.26135963" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H36O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)C2=C(C(=C(C=C2)O)CC= C(C)C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C(=C(C=C2)O)C C=C(C)C)O)C" }, { 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 { 778, 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 "460.26135963" } }, 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 1, tautomers -1 } } }