PC-Compounds ::= { { id { id cid 44552618 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 9, value 13 } }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 9, 9, 6, 20, 21, 22, 5, 6, 10, 11, 7, 8, 12, 9, 13, 14, 15, 16, 17, 18, 19 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, 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 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 28469, 10, -4 } }, y { { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -38, 10, -2 }, { 112, 10, -2 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -10369, 10, -4 }, { -19, 10, -2 }, { 369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { 15369, 10, -4 } }, style { annotation { wavy }, aid1 { 6 }, aid2 { 3 } } } } } }, 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 { 957, 10, -1 } }, { 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 2 }, { 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 '00000371C06230000000000000000000000000000000000000000000 00000000000000000000001E00100000000D28C180040208004000000800009008000000000000 000000818000000200120080000000000410000000008800000C00000000000000000000000000 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-azaniumyl-4-methyl-(113C)pentanoate" }, { 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-ammonio-4-methyl(113C)pentanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumyl-4-methyl(113C)pentanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumyl-4-methyl(113C)pentanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumyl-4-methyl-(113C)pentanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ammonio-4-methyl-valerate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H, 8,9)/i6+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ROHFNLRQFUQHCH-PTQBSOBMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -9, 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 "132.097983493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H13NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "132.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC(C(=O)[O-])[NH3+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC([13C](=O)[O-])[NH3+]" }, { 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 { 678, 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 "132.097983493" } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }