PC-Compound ::= { id { id cid 235956 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 13, 38, 3, 4, 5, 15, 6, 16, 17, 7, 8, 10, 11, 18, 7, 19, 20, 12, 9, 21, 22, 13, 23, 24, 28, 29, 30, 25, 26, 27, 31, 32, 33, 14, 34, 35, 36, 37 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 15, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 14, below 34, 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 }, conformers { { x { { 62353, 10, -4 }, { 36942, 10, -4 }, { 40032, 10, -4 }, { 45032, 10, -4 }, { 27431, 10, -4 }, { 50032, 10, -4 }, { 53122, 10, -4 }, { 45032, 10, -4 }, { 53692, 10, -4 }, { 2, 10, 0 }, { 25352, 10, -4 }, { 62633, 10, -4 }, { 53692, 10, -4 }, { 45032, 10, -4 }, { 32558, 10, -4 }, { 33968, 10, -4 }, { 4068, 10, -3 }, { 28721, 10, -4 }, { 49384, 10, -4 }, { 56097, 10, -4 }, { 42912, 10, -4 }, { 38926, 10, -4 }, { 55813, 10, -4 }, { 59798, 10, -4 }, { 31417, 10, -4 }, { 24063, 10, -4 }, { 19288, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 64549, 10, -4 }, { 6853, 10, -3 }, { 60717, 10, -4 }, { 53692, 10, -4 }, { 48132, 10, -4 }, { 39663, 10, -4 }, { 41932, 10, -4 }, { 62353, 10, -4 } }, y { { 19594, 10, -4 }, { -16284, 10, -4 }, { -25794, 10, -4 }, { -10406, 10, -4 }, { -13194, 10, -4 }, { -25794, 10, -4 }, { -16284, 10, -4 }, { -406, 10, -4 }, { 4594, 10, -4 }, { -19885, 10, -4 }, { -3412, 10, -4 }, { -13194, 10, -4 }, { 14594, 10, -4 }, { 19594, 10, -4 }, { -20668, 10, -4 }, { -27083, 10, -4 }, { -3196, 10, -3 }, { -19258, 10, -4 }, { -3196, 10, -3 }, { -27083, 10, -4 }, { 542, 10, -3 }, { -1482, 10, -4 }, { -1232, 10, -4 }, { 5671, 10, -4 }, { -2123, 10, -4 }, { 2653, 10, -4 }, { -4701, 10, -4 }, { -15277, 10, -4 }, { -24033, 10, -4 }, { -24492, 10, -4 }, { -1909, 10, -3 }, { -11278, 10, -4 }, { -7297, 10, -4 }, { 20794, 10, -4 }, { 24964, 10, -4 }, { 22694, 10, -4 }, { 14225, 10, -4 }, { 25794, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 2, 13 }, aid2 { 5, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 215, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0702000000000000000000000000000000100000000000000 000000000000000000001A00000800000D14A08002020000000200800200400000000000200000 00080000000800100200000000400004800008000380C0F00E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(5-isopropyl-2-methyl-cyclopenten-1-yl)butan-2-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-methyl-5-propan-2-yl-1-cyclopentenyl)-2-butanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-methyl-5-propan-2-ylcyclopenten-1-yl)butan-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-methyl-5-propan-2-yl-cyclopenten-1-yl)butan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(5-isopropyl-2-methyl-cyclopenten-1-yl)butan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C13H24O/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14/h9,11- 12,14H,5-8H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MUQXEVWSOUHEOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 196182715, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C13H24O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 19632906, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CC1)C(C)C)CCC(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CC1)C(C)C)CCC(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 202, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 196182715, 10, -6 } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }