PC-Compounds ::= { { id { id cid 64685 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 5, 29, 3, 5, 6, 9, 4, 10, 11, 7, 8, 12, 7, 13, 8, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, 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, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 9, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 8, below 12, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 2, bottom 7, below 13, 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 }, conformers { { x { { 26176, 10, -4 }, { 4413, 10, -3 }, { 39352, 10, -4 }, { 46718, 10, -4 }, { 30403, 10, -4 }, { 58119, 10, -4 }, { 26982, 10, -4 }, { 60707, 10, -4 }, { 41541, 10, -4 }, { 40397, 10, -4 }, { 30216, 10, -4 }, { 46578, 10, -4 }, { 34722, 10, -4 }, { 5617, 10, -3 }, { 64059, 10, -4 }, { 2504, 10, -3 }, { 21125, 10, -4 }, { 66647, 10, -4 }, { 62656, 10, -4 }, { 35553, 10, -4 }, { 39937, 10, -4 }, { 4753, 10, -3 }, { 46563, 10, -4 }, { 41045, 10, -4 }, { 34231, 10, -4 }, { 32738, 10, -4 }, { 24552, 10, -4 }, { 27694, 10, -4 }, { 2, 10, 0 } }, y { { -21937, 10, -4 }, { -6953, 10, -4 }, { 12532, 10, -4 }, { 2706, 10, -4 }, { -12874, 10, -4 }, { -12042, 10, -4 }, { -3477, 10, -4 }, { -2382, 10, -4 }, { -16613, 10, -4 }, { 22477, 10, -4 }, { 16599, 10, -4 }, { -3493, 10, -4 }, { -17321, 10, -4 }, { -17927, 10, -4 }, { -13819, 10, -4 }, { 2411, 10, -4 }, { -5509, 10, -4 }, { -416, 10, -3 }, { 3503, 10, -4 }, { -15008, 10, -4 }, { -22602, 10, -4 }, { -18217, 10, -4 }, { 21829, 10, -4 }, { 28643, 10, -4 }, { 23125, 10, -4 }, { 22263, 10, -4 }, { 19121, 10, -4 }, { 10935, 10, -4 }, { -22477, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 2, 4, 5 }, aid2 { 9, 8, 1 } } } } } }, 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 { 185, 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 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 0 }, { 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 '00000371E07020000000000000000000000000000001830000003000 00000000000000000000001A00000800000F14A080020200000002000000000000000000000000 0000000000000000100200000000400004000000000180C0F00F80000000000000008000020000 10000180000C000000'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 "1,7,7-trimethylnorbornan-2-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 "1,7,7-trimethyl-2-bicyclo[2.2.1]heptanol" }, { 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 "1,7,7-trimethylbicyclo[2.2.1]heptan-2-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 "1,7,7-trimethylbicyclo[2.2.1]heptan-2-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 "1,7,7-trimethylbicyclo[2.2.1]heptan-2-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 "1,7,7-trimethylnorbornan-2-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/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DTGKSKDOIYIVQL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "154.135765193" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H18O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "154.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CCC1(C(C2)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CCC1(C(C2)O)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 "2021.10.14" }, value fval { 202, 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 "154.135765193" } }, count { heavy-atom 11, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }