PC-Compounds ::= { { id { id cid 59927800 }, 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 }, element { o, 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, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 12, 12, 4, 5, 7, 8, 6, 9, 13, 10, 14, 15, 11, 16, 17, 18, 19, 20, 21, 22, 23, 12, 24, 25, 26, 27, 28, 29, 30, 31 }, order { 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 4, above 3, top 6, bottom 9, 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, 30, 31 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 3769, 10, -3 }, { 2922, 10, -3 }, { 26951, 10, -4 }, { 36951, 10, -4 }, { 4542, 10, -3 }, { 4769, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 } }, y { { -567, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { -67, 10, -3 }, { -1067, 10, -3 }, { 933, 10, -3 }, { 299, 10, -3 }, { -1433, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { 1433, 10, -3 }, { -67, 10, -3 }, { -687, 10, -3 }, { -15419, 10, -4 }, { -15419, 10, -4 }, { 15156, 10, -4 }, { 8254, 10, -4 }, { 609, 10, -3 }, { 836, 10, -3 }, { -11, 10, -3 }, { -1743, 10, -3 }, { -197, 10, -2 }, { -1123, 10, -3 }, { -10419, 10, -4 }, { -10419, 10, -4 }, { -301, 10, -4 }, { -257, 10, -3 }, { -11039, 10, -4 }, { 8961, 10, -4 }, { 1743, 10, -3 }, { 197, 10, -2 } }, style { annotation { wavy }, aid1 { 4 }, aid2 { 6 } } } } } }, charge -1, 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 { 144, 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 0 }, { 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 '00000371E07030000000000000000000000000000000000000000000 00000000000000000000001A00000000000F008080000208000000000800009008000000000000 000000010000000000120000000000000400000000018848000F80000000000000000000000000 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 "3-ethyl-4,4-dimethyl-hexanoate" }, { 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 "3-ethyl-4,4-dimethylhexanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-4,4-dimethylhexanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-4,4-dimethylhexanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-4,4-dimethyl-hexanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-4,4-dimethyl-hexanoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H20O2/c1-5-8(7-9(11)12)10(3,4)6-2/h8H,5-7H2,1- 4H3,(H,11,12)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VJWSIXMWFGMJEB-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "171.138504845" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H19O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "171.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC(=O)[O-])C(C)(C)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC(=O)[O-])C(C)(C)CC" }, { 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 { 401, 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 "171.138504845" } }, count { heavy-atom 12, 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 1, tautomers -1 } } }