PC-Compounds ::= { { id { id cid 70678101 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 23, 18, 57, 23, 26, 62, 6, 8, 10, 11, 7, 31, 32, 9, 33, 34, 13, 14, 12, 35, 36, 37, 38, 39, 40, 41, 42, 15, 43, 44, 16, 45, 18, 46, 19, 47, 48, 17, 18, 20, 22, 49, 50, 21, 51, 23, 24, 52, 53, 54, 25, 55, 56, 26, 27, 28, 29, 58, 30, 59, 30, 60, 61 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 89561, 10, -4 }, { 71962, 10, -4 }, { 107263, 10, -4 }, { 124545, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 107263, 10, -4 }, { 107224, 10, -4 }, { 115865, 10, -4 }, { 98545, 10, -4 }, { 115827, 10, -4 }, { 98506, 10, -4 }, { 107147, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5501, 10, -3 }, { 46541, 10, -4 }, { 44272, 10, -4 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 8949, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 109406, 10, -4 }, { 113364, 10, -4 }, { 66592, 10, -4 }, { 93187, 10, -4 }, { 121184, 10, -4 }, { 93125, 10, -4 }, { 107123, 10, -4 }, { 129902, 10, -4 } }, y { { -467, 10, -4 }, { 29879, 10, -4 }, { -362, 10, -4 }, { 30188, 10, -4 }, { -121, 10, -4 }, { -5121, 10, -4 }, { -15121, 10, -4 }, { 4879, 10, -4 }, { -20121, 10, -4 }, { 854, 10, -3 }, { -8781, 10, -4 }, { -30121, 10, -4 }, { -121, 10, -4 }, { 14879, 10, -4 }, { -35121, 10, -4 }, { 4879, 10, -4 }, { 14879, 10, -4 }, { 19879, 10, -4 }, { -45121, 10, -4 }, { 20226, 10, -4 }, { 15088, 10, -4 }, { -50121, 10, -4 }, { 4671, 10, -4 }, { 20121, 10, -4 }, { 30121, 10, -4 }, { 35154, 10, -4 }, { 35087, 10, -4 }, { 45154, 10, -4 }, { 45087, 10, -4 }, { 50121, 10, -4 }, { 705, 10, -4 }, { -6197, 10, -4 }, { -20947, 10, -4 }, { -14044, 10, -4 }, { -14295, 10, -4 }, { -21197, 10, -4 }, { 1164, 10, -3 }, { 13909, 10, -4 }, { 544, 10, -3 }, { -11881, 10, -4 }, { -1415, 10, -3 }, { -5681, 10, -4 }, { -35947, 10, -4 }, { -29044, 10, -4 }, { -6321, 10, -4 }, { 17979, 10, -4 }, { -29294, 10, -4 }, { -36197, 10, -4 }, { -50947, 10, -4 }, { -44044, 10, -4 }, { 26426, 10, -4 }, { -44751, 10, -4 }, { -53221, 10, -4 }, { -5549, 10, -3 }, { 14303, 10, -4 }, { 21221, 10, -4 }, { 32979, 10, -4 }, { 31967, 10, -4 }, { 48275, 10, -4 }, { 48167, 10, -4 }, { 56321, 10, -4 }, { 33308, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 13, 14, 16, 17, 17, 20, 21, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 23, 13, 14, 16, 18, 17, 18, 20, 21, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 596, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000E04809800320E80000600880220D208000208002020 000888010608C80C273286311A827A20A5C01508B98788ECFCCFC0000108000800008000021000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(1,1-dimethyloctyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl ]chromen-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-y l)-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-y l)chromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-y l)chromen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-5-oxida nyl-chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(1,1-dimethyloctyl)-5-hydroxy-3-salicyl-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-1 5-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7 ,10,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YNWOMOUVWNKICO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 81, 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 "408.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 668, 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 "408.23005950" } }, count { heavy-atom 30, 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 } } }