PC-Compounds ::= { { id { id cid 86590 }, 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, 71, 72 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 25, 72, 3, 4, 7, 9, 5, 8, 29, 6, 10, 30, 6, 31, 32, 33, 34, 11, 35, 36, 12, 14, 37, 38, 39, 40, 13, 16, 13, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 49, 50, 18, 51, 19, 52, 53, 20, 54, 22, 23, 55, 21, 24, 25, 56, 57, 58, 59, 60, 61, 62, 63, 26, 28, 27, 64, 27, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 5, bottom 8, below 29, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 10, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 12, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 21, bottom 27, below 64, parity any, type tetrahedral }, planar { left 16, ltop 10, lbottom 51, right 18, rtop 20, rbottom 54, parity any, 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, 71, 72 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 80102, 10, -4 }, { 45981, 10, -4 }, { 89887, 10, -4 }, { 3732, 10, -3 }, { 92993, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 102778, 10, -4 }, { 86315, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 70228, 10, -4 }, { 55297, 10, -4 }, { 74548, 10, -4 }, { 74548, 10, -4 }, { 61593, 10, -4 }, { 69477, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 61143, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 31951, 10, -4 }, { 65146, 10, -4 }, { 56391, 10, -4 }, { 55917, 10, -4 }, { 79896, 10, -4 }, { 73963, 10, -4 }, { 5135, 10, -3 }, { 90092, 10, -4 }, { 96025, 10, -4 }, { 31951, 10, -4 }, { 94919, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 104057, 10, -4 }, { 108845, 10, -4 }, { 1015, 10, -2 }, { 90929, 10, -4 }, { 82174, 10, -4 }, { 817, 10, -2 }, { 45981, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 54641, 10, -4 } }, y { { -48465, 10, -4 }, { 11535, 10, -4 }, { 14582, 10, -4 }, { 1535, 10, -4 }, { 6535, 10, -4 }, { -1512, 10, -4 }, { 16535, 10, -4 }, { 24087, 10, -4 }, { 21535, 10, -4 }, { -3465, 10, -4 }, { 11535, 10, -4 }, { 2615, 10, -3 }, { 1535, 10, -4 }, { 3153, 10, -3 }, { 35655, 10, -4 }, { -13465, 10, -4 }, { 37717, 10, -4 }, { -18465, 10, -4 }, { 47222, 10, -4 }, { -28465, 10, -4 }, { -33465, 10, -4 }, { 49284, 10, -4 }, { 54665, 10, -4 }, { -33465, 10, -4 }, { -43465, 10, -4 }, { -43465, 10, -4 }, { -48465, 10, -4 }, { -28465, 10, -4 }, { 15544, 10, -4 }, { -463, 10, -3 }, { 2388, 10, -4 }, { 10682, 10, -4 }, { -7182, 10, -4 }, { -4605, 10, -4 }, { 21284, 10, -4 }, { 21284, 10, -4 }, { 22809, 10, -4 }, { 21535, 10, -4 }, { 27735, 10, -4 }, { 21535, 10, -4 }, { 17361, 10, -4 }, { 10458, 10, -4 }, { 19953, 10, -4 }, { 25276, 10, -4 }, { -1565, 10, -4 }, { 35671, 10, -4 }, { 36145, 10, -4 }, { 2739, 10, -3 }, { 41851, 10, -4 }, { 36528, 10, -4 }, { -16565, 10, -4 }, { 3152, 10, -3 }, { 36843, 10, -4 }, { -15365, 10, -4 }, { 53115, 10, -4 }, { -34542, 10, -4 }, { -27639, 10, -4 }, { 43218, 10, -4 }, { 50563, 10, -4 }, { 55351, 10, -4 }, { 58806, 10, -4 }, { 5928, 10, -3 }, { 50524, 10, -4 }, { -49665, 10, -4 }, { -42388, 10, -4 }, { -49291, 10, -4 }, { -53215, 10, -4 }, { -53215, 10, -4 }, { -23096, 10, -4 }, { -25365, 10, -4 }, { -33834, 10, -4 }, { -54665, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, crossed, wavy }, aid1 { 2, 3, 4, 8, 16, 25 }, aid2 { 9, 5, 6, 14, 18, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 622, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07820000000000000000000000000000001800000002040 00000000000040000000001A00000800000F14A080020200000002008002204200000000002000 0008080000000808100200010000400004C0000880038080C00F80000000000000000000000000 000001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[1-(1,5-dimethylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahyd roinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexah ydroinden-4-yl]ethenyl]-4-methyl-1-cyclohex-3-enol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a ,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexah ydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,6,7-hexah ydroinden-4-yl]ethenyl]-4-methyl-cyclohex-3-en-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-[1-(1,5-dimethylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahyd roinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17 -27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,1 4-18H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YUGCAAVRZWBXEQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 77, 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 "384.339216023" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H44O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 202, 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 "384.339216023" } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }