PC-Compound ::= { id { id cid 66830867 }, 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 }, element { s, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 12, 13, 39, 13, 8, 10, 11, 6, 7, 20, 21, 8, 22, 23, 9, 13, 24, 25, 26, 14, 27, 28, 12, 15, 16, 17, 29, 30, 31, 18, 32, 33, 34, 35, 19, 36, 19, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 13, below 24, 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 }, conformers { { x { { 46783, 10, -4 }, { 85458, 10, -4 }, { 68994, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 72566, 10, -4 }, { 49889, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 7064, 10, -3 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 73981, 10, -4 }, { 81557, 10, -4 }, { 90308, 10, -4 }, { 95096, 10, -4 }, { 87751, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87384, 10, -4 } }, y { { -27369, 10, -4 }, { 23428, 10, -4 }, { 28809, 10, -4 }, { -11274, 10, -4 }, { 9799, 10, -4 }, { 293, 10, -4 }, { 11861, 10, -4 }, { -1769, 10, -4 }, { 4418, 10, -4 }, { -14321, 10, -4 }, { -19321, 10, -4 }, { -24321, 10, -4 }, { 21366, 10, -4 }, { 648, 10, -3 }, { -9321, 10, -4 }, { -19321, 10, -4 }, { -29321, 10, -4 }, { -14321, 10, -4 }, { -24321, 10, -4 }, { 15995, 10, -4 }, { 10672, 10, -4 }, { -5903, 10, -4 }, { -58, 10, -3 }, { 5968, 10, -4 }, { 4428, 10, -4 }, { -895, 10, -4 }, { 1141, 10, -4 }, { -1335, 10, -4 }, { 413, 10, -4 }, { 7758, 10, -4 }, { 12547, 10, -4 }, { -3121, 10, -4 }, { -25521, 10, -4 }, { -19321, 10, -4 }, { -13121, 10, -4 }, { -35521, 10, -4 }, { -11221, 10, -4 }, { -27421, 10, -4 }, { 29321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 10, 10, 12, 15, 17, 18 }, aid2 { 11, 12, 10, 11, 9, 12, 15, 17, 18, 19, 19 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 311, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E0723000400000000000000000000000000160000000300000 00000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A38 48D83D3864980820B2E09191846008648000E8C8079811020E0000000000000100000000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C15H19NO2S/c1-3-12(15(17)18)7-6-10-16-11(2)19-14-9- 5-4-8-13(14)16/h4-5,8-9,12H,3,6-7,10H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KNUDNNMUBRFOCT-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 278121475, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C15H20NO2S+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2783898, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(CCC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(CCC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 694, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 278121475, 10, -6 } } }, count { heavy-atom 19, 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 } }