PC-Compounds ::= { { id { id cid 67946635 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 47, 17, 4, 5, 9, 10, 6, 18, 19, 7, 20, 21, 8, 22, 23, 8, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 12, 13, 15, 34, 14, 35, 36, 17, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 57331, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 4172, 10, -3 }, { 3945, 10, -3 }, { 30981, 10, -4 }, { 3172, 10, -3 }, { 2325, 10, -3 }, { 20981, 10, -4 }, { 3672, 10, -3 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 2515, 10, -3 }, { 3135, 10, -3 }, { 3755, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 627, 10, -2 } }, y { { 212, 10, -2 }, { 62, 10, -2 }, { 71319, 10, -4 }, { 66319, 10, -4 }, { 66319, 10, -4 }, { 56319, 10, -4 }, { 56319, 10, -4 }, { 51319, 10, -4 }, { 79979, 10, -4 }, { 79979, 10, -4 }, { 162, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 72145, 10, -4 }, { 65242, 10, -4 }, { 65242, 10, -4 }, { 72145, 10, -4 }, { 57396, 10, -4 }, { 50493, 10, -4 }, { 50493, 10, -4 }, { 57396, 10, -4 }, { 46569, 10, -4 }, { 46569, 10, -4 }, { 76879, 10, -4 }, { 85348, 10, -4 }, { 83079, 10, -4 }, { 83079, 10, -4 }, { 85348, 10, -4 }, { 76879, 10, -4 }, { 131, 10, -2 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 1145, 10, -3 }, { 1145, 10, -3 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 181, 10, -2 } }, style { annotation { wavy }, aid1 { 11 }, aid2 { 15 } } } } } }, 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 { 153, 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 2 }, { 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 4 }, { 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 '00000371E07030000000000000000000000000000000000000003000 00000000000000000000001A00000800000F008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8400F00000000000000000000000000 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 "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { 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 "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,1-dimethylcyclohexane;3-methylhexanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H16.C7H14O2/c1-8(2)6-4-3-5-7-8;1-3-4-6(2)5-7(8) 9/h3-7H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OWTQVJFRRLWGBT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "242.224580195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H30O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "242.40" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C)CC(=O)O.CC1(CCCCC1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C)CC(=O)O.CC1(CCCCC1)C" }, { 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 { 373, 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 "242.224580195" } }, count { heavy-atom 17, 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 2, tautomers -1 } } }