PC-Compounds ::= { { id { id cid 8334 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 5, 11, 15, 49, 5, 6, 8, 7, 9, 12, 25, 13, 14, 7, 10, 26, 27, 9, 28, 29, 30, 31, 11, 15, 16, 32, 33, 34, 35, 36, 37, 38, 39, 40, 18, 17, 41, 18, 19, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 7, top 9, bottom 12, below 25, 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, 54, 55, 56 }, conformers { { x { { 98622, 10, -4 }, { 81137, 10, -4 }, { 107282, 10, -4 }, { 107441, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 98461, 10, -4 }, { 116382, 10, -4 }, { 116462, 10, -4 }, { 89961, 10, -4 }, { 89961, 10, -4 }, { 107403, 10, -4 }, { 112282, 10, -4 }, { 117282, 10, -4 }, { 81022, 10, -4 }, { 81022, 10, -4 }, { 71961, 10, -4 }, { 71961, 10, -4 }, { 6332, 10, -3 }, { 54641, 10, -4 }, { 46, 10, -1 }, { 3732, 10, -3 }, { 2868, 10, -3 }, { 2, 10, 0 }, { 102054, 10, -4 }, { 96281, 10, -4 }, { 92369, 10, -4 }, { 118427, 10, -4 }, { 122498, 10, -4 }, { 122562, 10, -4 }, { 118598, 10, -4 }, { 113603, 10, -4 }, { 107379, 10, -4 }, { 101203, 10, -4 }, { 106912, 10, -4 }, { 115382, 10, -4 }, { 117651, 10, -4 }, { 117282, 10, -4 }, { 123482, 10, -4 }, { 117282, 10, -4 }, { 81093, 10, -4 }, { 66604, 10, -4 }, { 59353, 10, -4 }, { 67324, 10, -4 }, { 58608, 10, -4 }, { 50637, 10, -4 }, { 42033, 10, -4 }, { 50003, 10, -4 }, { 75804, 10, -4 }, { 41287, 10, -4 }, { 33317, 10, -4 }, { 24712, 10, -4 }, { 32683, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -21016, 10, -4 }, { 933, 10, -3 }, { -6016, 10, -4 }, { 14676, 10, -4 }, { -16016, 10, -4 }, { -1016, 10, -4 }, { 9399, 10, -4 }, { -948, 10, -4 }, { 9468, 10, -4 }, { -6016, 10, -4 }, { -16016, 10, -4 }, { 24676, 10, -4 }, { -24676, 10, -4 }, { -16016, 10, -4 }, { -67, 10, -3 }, { -21363, 10, -4 }, { -16224, 10, -4 }, { -5808, 10, -4 }, { -21258, 10, -4 }, { -16291, 10, -4 }, { -21324, 10, -4 }, { -16358, 10, -4 }, { -21391, 10, -4 }, { -16425, 10, -4 }, { 17745, 10, -4 }, { 15203, 10, -4 }, { 8244, 10, -4 }, { -6801, 10, -4 }, { 66, 10, -4 }, { 836, 10, -3 }, { 15289, 10, -4 }, { 247, 10, -2 }, { 30876, 10, -4 }, { 24652, 10, -4 }, { -27776, 10, -4 }, { -30046, 10, -4 }, { -21576, 10, -4 }, { -22216, 10, -4 }, { -16016, 10, -4 }, { -9816, 10, -4 }, { -27562, 10, -4 }, { -2687, 10, -4 }, { -26022, 10, -4 }, { -25992, 10, -4 }, { -11526, 10, -4 }, { -11557, 10, -4 }, { -26089, 10, -4 }, { -26059, 10, -4 }, { 12492, 10, -4 }, { -11593, 10, -4 }, { -11624, 10, -4 }, { -26156, 10, -4 }, { -26125, 10, -4 }, { -11043, 10, -4 }, { -13345, 10, -4 }, { -21806, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 10, 10, 11, 15, 16, 17 }, aid2 { 12, 11, 15, 16, 18, 17, 18 } } } } } }, 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 { 465, 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 5 }, { 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 '00000371F07830000000000000000000000000000000000000003040 80000000000000910000001A00000800000D448098003206800006008002204200000208002020 000088000608880C272286311A827820A5C01508B80780E0FC0E40000108000800008000021000 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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen -1-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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c][1]benz opyran-1-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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen -1-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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen -1-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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen -1-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 "3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen -1-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/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)1 0-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OORFXDSWECAQLI-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 { 62, 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 "328.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(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 "CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(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 "328.240230259" } }, count { heavy-atom 24, 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 } } }