PC-Compounds ::= { { id { id cid 71301365 }, 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 { na, o, o, o, n, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 15, 44, 15, 6, 9, 10, 7, 15, 21, 8, 22, 23, 9, 24, 25, 26, 27, 11, 12, 28, 29, 13, 30, 31, 14, 32, 33, 16, 34, 35, 17, 36, 37, 18, 38, 39, 19, 40, 41, 20, 42, 43, 45, 46, 47 }, order { double, 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 } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 15, below 21, parity clockwise, 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 { { 99599, 10, -4 }, { 57331, 10, -4 }, { 73703, 10, -4 }, { 6835, 10, -3 }, { 48671, 10, -4 }, { 56761, 10, -4 }, { 53671, 10, -4 }, { 43671, 10, -4 }, { 4058, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 66271, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 57731, 10, -4 }, { 59735, 10, -4 }, { 53022, 10, -4 }, { 44319, 10, -4 }, { 37606, 10, -4 }, { 34916, 10, -4 }, { 3748, 10, -3 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 79599, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 48462, 10, -4 }, { 65369, 10, -4 }, { 89848, 10, -4 }, { 73376, 10, -4 }, { 80369, 10, -4 }, { 86247, 10, -4 }, { 95758, 10, -4 }, { 95758, 10, -4 }, { 86247, 10, -4 }, { 70369, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 83157, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 80124, 10, -4 }, { 97047, 10, -4 }, { 101924, 10, -4 }, { 101924, 10, -4 }, { 97047, 10, -4 }, { 88769, 10, -4 }, { 80878, 10, -4 }, { 71196, 10, -4 }, { 64293, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 56196, 10, -4 }, { 49293, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 41196, 10, -4 }, { 34293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 87932, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-up }, aid1 { 6 }, aid2 { 15 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 291, 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 3 }, { 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 9 }, { 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 '00000371E07230200000000000000000000000000001600000000000 00000000000000000000001E00000800000828C180040208030002000800019018000000000000 000000018800000200120080200440000406009000019899828000000000000000000000000000 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 "sodium;(2S)-1-decanoylpyrrolidine-2-carboxylic 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 "sodium;(2S)-1-(1-oxodecyl)-2-pyrrolidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2S)-1-decanoylpyrrolidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2S)-1-decanoylpyrrolidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2S)-1-decanoylpyrrolidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2S)-1-caprylproline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H27NO3.Na/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10 -13(16)15(18)19;/h13H,2-12H2,1H3,(H,18,19);/q;+1/t13-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WIIHABBZEOWWOS-ZOWNYOTGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.18886301" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H27NNaO3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(=O)N1CCCC1C(=O)O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O.[Na+]" }, { 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 { 576, 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 "292.18886301" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }