PC-Compounds ::= { { id { id cid 53653665 }, 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, 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, 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, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 41, 10, 4, 7, 8, 10, 5, 9, 16, 6, 17, 18, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 9, below 16, 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 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 73671, 10, -4 }, { 63671, 10, -4 }, { 4269, 10, -3 }, { 2769, 10, -3 }, { 5672, 10, -3 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 3459, 10, -3 }, { 4232, 10, -3 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 }, { 80431, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 68301, 10, -4 }, { 76771, 10, -4 }, { 7904, 10, -3 }, { 6904, 10, -3 }, { 60571, 10, -4 }, { 58301, 10, -4 }, { 48059, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 2769, 10, -3 }, { 2149, 10, -3 }, { 2769, 10, -3 }, { 2, 10, 0 } }, y { { -116, 10, -3 }, { -1616, 10, -3 }, { -116, 10, -3 }, { 384, 10, -3 }, { -116, 10, -3 }, { 384, 10, -3 }, { 75, 10, -2 }, { -9821, 10, -4 }, { 1384, 10, -3 }, { -616, 10, -3 }, { 884, 10, -3 }, { -4821, 10, -4 }, { 125, 10, -2 }, { 1616, 10, -3 }, { 75, 10, -2 }, { 694, 10, -3 }, { -591, 10, -3 }, { -591, 10, -3 }, { 2131, 10, -4 }, { -1292, 10, -3 }, { -1519, 10, -3 }, { -6721, 10, -4 }, { 1384, 10, -3 }, { 2004, 10, -3 }, { 1384, 10, -3 }, { 347, 10, -3 }, { 1194, 10, -3 }, { 14209, 10, -4 }, { -7921, 10, -4 }, { -1019, 10, -3 }, { -1721, 10, -4 }, { 156, 10, -2 }, { 17869, 10, -4 }, { 94, 10, -2 }, { 1306, 10, -3 }, { 2153, 10, -3 }, { 1926, 10, -3 }, { 137, 10, -2 }, { 75, 10, -2 }, { 13, 10, -2 }, { -426, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 3, 4 }, aid2 { 8, 9 } } } } } }, 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 { 225, 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 5 }, { 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 '00000371E07030000000000000000000000000000000000000000000 00000000000000000000001A00000800000F008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8500F80000000000000000000000000 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 "2-isopropyl-2,3,5,5-tetramethyl-hexanoic 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 "2,3,5,5-tetramethyl-2-propan-2-ylhexanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,5,5-tetramethyl-2-propan-2-ylhexanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,5,5-tetramethyl-2-propan-2-ylhexanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3,5,5-tetramethyl-2-propan-2-yl-hexanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isopropyl-2,3,5,5-tetramethyl-hexanoic 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/C13H26O2/c1-9(2)13(7,11(14)15)10(3)8-12(4,5)6/h9- 10H,8H2,1-7H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AOKKPUNLOQKYSU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "214.193280068" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H26O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "214.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C)(C(C)CC(C)(C)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C)(C(C)CC(C)(C)C)C(=O)O" }, { 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 "214.193280068" } }, count { heavy-atom 15, 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 } } }