PC-Compounds ::= { { id { id cid 67825837 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15 }, aid2 { 14, 41, 3, 4, 5, 9, 6, 16, 17, 7, 18, 19, 10, 20, 21, 8, 22, 23, 8, 24, 25, 26, 27, 12, 28, 11, 29, 30, 13, 31, 32, 14, 33, 15, 34, 35, 36, 37, 38, 39, 40 }, order { 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, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 28, right 12, rtop 33, rbottom 14, 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 }, conformers { { x { { 85, 10, -1 }, { 55, 10, -1 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 5, 10, 0 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 55, 10, -1 }, { 6, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 7, 10, 0 }, { 25, 10, -1 }, { 75, 10, -1 }, { 2, 10, 0 }, { 44219, 10, -4 }, { 40234, 10, -4 }, { 69766, 10, -4 }, { 65781, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 40234, 10, -4 }, { 44219, 10, -4 }, { 65781, 10, -4 }, { 69766, 10, -4 }, { 51015, 10, -4 }, { 58985, 10, -4 }, { 569, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 731, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 881, 10, -2 } }, y { { 1433, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { -799, 10, -3 }, { 567, 10, -3 }, { -1799, 10, -3 }, { -1799, 10, -3 }, { -2299, 10, -3 }, { 567, 10, -3 }, { 567, 10, -3 }, { 1433, 10, -3 }, { 567, 10, -3 }, { 1433, 10, -3 }, { 1433, 10, -3 }, { 2299, 10, -3 }, { -2164, 10, -4 }, { -9067, 10, -4 }, { -9067, 10, -4 }, { -2164, 10, -4 }, { 779, 10, -3 }, { 11776, 10, -4 }, { -16914, 10, -4 }, { -23816, 10, -4 }, { -23816, 10, -4 }, { -16914, 10, -4 }, { -2774, 10, -3 }, { -2774, 10, -3 }, { 11039, 10, -4 }, { 3549, 10, -4 }, { -436, 10, -4 }, { 16451, 10, -4 }, { 20436, 10, -4 }, { 301, 10, -4 }, { 1221, 10, -3 }, { 8224, 10, -4 }, { 20436, 10, -4 }, { 16451, 10, -4 }, { 2609, 10, -3 }, { 2836, 10, -3 }, { 1989, 10, -3 }, { 197, 10, -2 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 178, 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 1 }, { 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 1 }, { 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 6 }, { 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 '00000371E07020000000000000000000000000000000000000003000 00000000000000000000001A00000800000E00A080020200000002008000204200000000002000 000808000000080014020001000010000080000810030080C00F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(1-pentylcyclohexyl)prop-2-en-1-ol" }, { 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 "(E)-3-(1-pentylcyclohexyl)-2-propen-1-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(1-pentylcyclohexyl)prop-2-en-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(1-pentylcyclohexyl)prop-2-en-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(1-pentylcyclohexyl)prop-2-en-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(1-amylcyclohexyl)prop-2-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H26O/c1-2-3-5-9-14(12-8-13-15)10-6-4-7-11-14/h 8,12,15H,2-7,9-11,13H2,1H3/b12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FHMPADFGAOTWGI-XYOKQWHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 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 "210.198365449" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H26O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "210.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1(CCCCC1)C=CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1(CCCCC1)/C=C/CO" }, { 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 { 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 "210.198365449" } }, count { heavy-atom 15, 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 } } }