PC-Compounds ::= { { id { id cid 117870 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { na, o, o, o, o, n, n, c, c, c, 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, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 3, value -1 }, { aid 5, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 50, 18, 18, 60, 8, 9, 10, 11, 9, 12, 12, 26, 27, 13, 15, 28, 29, 18, 30, 31, 32, 33, 14, 34, 35, 16, 36, 37, 38, 39, 17, 40, 41, 19, 42, 43, 20, 44, 45, 21, 46, 47, 22, 48, 49, 23, 51, 52, 24, 53, 54, 25, 55, 56, 57, 58, 59 }, order { single, single, single, double, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 9, bottom 10, below 11, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 0, 10, 0 }, { 39334, 10, -4 }, { 9945, 10, -4 }, { 11756, 10, -4 }, { 64927, 10, -4 }, { 31646, 10, -4 }, { 36646, 10, -4 }, { 23556, 10, -4 }, { 39736, 10, -4 }, { 37524, 10, -4 }, { 25768, 10, -4 }, { 26646, 10, -4 }, { 49247, 10, -4 }, { 56678, 10, -4 }, { 33457, 10, -4 }, { 66189, 10, -4 }, { 7362, 10, -3 }, { 15823, 10, -4 }, { 83131, 10, -4 }, { 90562, 10, -4 }, { 100073, 10, -4 }, { 107504, 10, -4 }, { 117015, 10, -4 }, { 124446, 10, -4 }, { 133957, 10, -4 }, { 17892, 10, -4 }, { 20456, 10, -4 }, { 42664, 10, -4 }, { 41831, 10, -4 }, { 24059, 10, -4 }, { 31341, 10, -4 }, { 27294, 10, -4 }, { 20582, 10, -4 }, { 46336, 10, -4 }, { 54132, 10, -4 }, { 59589, 10, -4 }, { 51793, 10, -4 }, { 28317, 10, -4 }, { 2915, 10, -3 }, { 63278, 10, -4 }, { 71075, 10, -4 }, { 76531, 10, -4 }, { 68735, 10, -4 }, { 8022, 10, -3 }, { 88017, 10, -4 }, { 93473, 10, -4 }, { 85677, 10, -4 }, { 97162, 10, -4 }, { 104959, 10, -4 }, { 36813, 10, -4 }, { 110415, 10, -4 }, { 102619, 10, -4 }, { 114104, 10, -4 }, { 121901, 10, -4 }, { 127357, 10, -4 }, { 119561, 10, -4 }, { 132041, 10, -4 }, { 139853, 10, -4 }, { 135873, 10, -4 }, { 74927, 10, -4 } }, y { { 1689, 10, -3 }, { 5664, 10, -4 }, { 15845, 10, -4 }, { 3307, 10, -3 }, { 80338, 10, -4 }, { 3098, 10, -3 }, { 46368, 10, -4 }, { 36858, 10, -4 }, { 36858, 10, -4 }, { 2289, 10, -3 }, { 2289, 10, -3 }, { 46368, 10, -4 }, { 33768, 10, -4 }, { 40459, 10, -4 }, { 13754, 10, -4 }, { 37369, 10, -4 }, { 4406, 10, -3 }, { 23935, 10, -4 }, { 4097, 10, -3 }, { 47661, 10, -4 }, { 44571, 10, -4 }, { 51262, 10, -4 }, { 48172, 10, -4 }, { 54863, 10, -4 }, { 51773, 10, -4 }, { 39379, 10, -4 }, { 31488, 10, -4 }, { 19423, 10, -4 }, { 2735, 10, -3 }, { 1693, 10, -3 }, { 20172, 10, -4 }, { 52534, 10, -4 }, { 47657, 10, -4 }, { 28293, 10, -4 }, { 2995, 10, -3 }, { 45933, 10, -4 }, { 44276, 10, -4 }, { 17221, 10, -4 }, { 9294, 10, -4 }, { 31894, 10, -4 }, { 33552, 10, -4 }, { 49534, 10, -4 }, { 47877, 10, -4 }, { 35496, 10, -4 }, { 37153, 10, -4 }, { 53135, 10, -4 }, { 51478, 10, -4 }, { 39097, 10, -4 }, { 40754, 10, -4 }, { 0, 10, 0 }, { 56736, 10, -4 }, { 55079, 10, -4 }, { 42698, 10, -4 }, { 44355, 10, -4 }, { 60338, 10, -4 }, { 5868, 10, -3 }, { 45877, 10, -4 }, { 49857, 10, -4 }, { 5767, 10, -3 }, { 80338, 10, -4 } }, style { annotation { wavy }, aid1 { 6 }, aid2 { 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 366, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07B38200000000000000000000000000001000000000000 00000000000000000000001E00000800000800E18006030803000200280002B02C000000010000 00010000B800000250020088201400000000009000011080800000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol -1-ium-1-yl]acetate;hydroxide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol -1-ium-1-yl]acetate;hydroxide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol -1-ium-1-yl]acetate;hydroxide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol -1-ium-1-yl]acetate;hydroxide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol -1-ium-1-yl]ethanoate;hydroxide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-[1-(2-hydroxyethyl)-2-undecyl-2-imidazolin-1-ium- 1-yl]acetate;hydroxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H34N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-17-19- 12-13-20(17,14-15-21)16-18(22)23;;/h21H,2-16H2,1H3;;1H2/q;+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GOJYXPWOUJYXJC-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.24945188" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H35N2NaO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].[OH-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].[OH-].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 737, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.24945188" } }, count { heavy-atom 25, 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 3, tautomers -1 } } }