PC-Compounds ::= { { id { id cid 30219 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 6, 15, 47, 4, 5, 7, 8, 24, 25, 11, 26, 9, 13, 27, 28, 29, 18, 30, 31, 11, 15, 12, 13, 16, 32, 14, 33, 34, 35, 17, 36, 37, 16, 38, 19, 39, 40, 20, 41, 21, 42, 43, 22, 23, 44, 45, 46, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 7, parity any, type tetrahedral } }, 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 }, conformers { { x { { 89942, 10, -4 }, { 72458, 10, -4 }, { 98602, 10, -4 }, { 108602, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 103602, 10, -4 }, { 113602, 10, -4 }, { 81282, 10, -4 }, { 63282, 10, -4 }, { 89942, 10, -4 }, { 54641, 10, -4 }, { 72342, 10, -4 }, { 45961, 10, -4 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 3732, 10, -3 }, { 123602, 10, -4 }, { 28641, 10, -4 }, { 128602, 10, -4 }, { 2, 10, 0 }, { 138602, 10, -4 }, { 123602, 10, -4 }, { 107526, 10, -4 }, { 114428, 10, -4 }, { 103972, 10, -4 }, { 98233, 10, -4 }, { 106702, 10, -4 }, { 108972, 10, -4 }, { 114679, 10, -4 }, { 107776, 10, -4 }, { 89942, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 72414, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 57924, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 126702, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 67125, 10, -4 }, { 138602, 10, -4 }, { 144802, 10, -4 }, { 138602, 10, -4 }, { 128972, 10, -4 }, { 120502, 10, -4 }, { 118233, 10, -4 } }, y { { -14924, 10, -4 }, { 15422, 10, -4 }, { -9924, 10, -4 }, { -9924, 10, -4 }, { 76, 10, -4 }, { -9924, 10, -4 }, { -18584, 10, -4 }, { -1264, 10, -4 }, { 76, 10, -4 }, { -10132, 10, -4 }, { 5076, 10, -4 }, { -15165, 10, -4 }, { -1527, 10, -3 }, { -10199, 10, -4 }, { 5423, 10, -4 }, { 284, 10, -4 }, { -15232, 10, -4 }, { -1264, 10, -4 }, { -10266, 10, -4 }, { 7397, 10, -4 }, { -15299, 10, -4 }, { 7397, 10, -4 }, { 16057, 10, -4 }, { -1603, 10, -3 }, { -12044, 10, -4 }, { 3176, 10, -4 }, { -21684, 10, -4 }, { -23953, 10, -4 }, { -15484, 10, -4 }, { 4842, 10, -4 }, { 857, 10, -4 }, { 11276, 10, -4 }, { -1993, 10, -3 }, { -19899, 10, -4 }, { -2147, 10, -3 }, { -5434, 10, -4 }, { -5465, 10, -4 }, { 3405, 10, -4 }, { -19997, 10, -4 }, { -19966, 10, -4 }, { -6633, 10, -4 }, { -5501, 10, -4 }, { -5531, 10, -4 }, { -9941, 10, -4 }, { -1842, 10, -3 }, { -20656, 10, -4 }, { 18584, 10, -4 }, { 1197, 10, -4 }, { 7397, 10, -4 }, { 13597, 10, -4 }, { 19157, 10, -4 }, { 21426, 10, -4 }, { 12957, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 6, 6, 9, 10, 10, 15 }, aid2 { 7, 9, 13, 15, 13, 16, 16 } } } } } }, 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 { 422, 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 2 }, { 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 7 }, { 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 '00000371E07830000000000000000000000000000000000000003040 00000000000000810000001A00000800000C448098003206800006008002204200000208002020 000888000608880C272286311A827820A5C01508B80780E0FC0E40000108000800008000021000 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 "2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol" }, { 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-methyl-2-(4-methylpent-3-enyl)-7-pentyl-1-benzopyran-5-ol" }, { 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-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol" }, { 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-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol" }, { 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-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol" }, { 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 "7-amyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23 -20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UVOLYTDXHDXWJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 69, 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 "314.224580195" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)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 { 295, 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 "314.224580195" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }