PC-Compounds ::= { { id { id cid 67110014 }, 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 }, element { s, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 11, 12, 36, 12, 7, 9, 10, 6, 7, 19, 20, 8, 12, 21, 22, 23, 13, 24, 25, 11, 14, 15, 16, 26, 27, 28, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35 }, order { single, single, single, single, double, single, single, double, 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 6, above 5, top 8, bottom 12, below 21, 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 }, conformers { { x { { 46783, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 56103, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 72566, 10, -4 }, { 59209, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 56714, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 65102, 10, -4 }, { 61135, 10, -4 }, { 53316, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 81739, 10, -4 } }, y { { -26081, 10, -4 }, { 22653, 10, -4 }, { 5705, 10, -4 }, { -9987, 10, -4 }, { 1581, 10, -4 }, { 11086, 10, -4 }, { -482, 10, -4 }, { 18529, 10, -4 }, { -13034, 10, -4 }, { -18034, 10, -4 }, { -23034, 10, -4 }, { 13148, 10, -4 }, { 28034, 10, -4 }, { -8034, 10, -4 }, { -18034, 10, -4 }, { -28034, 10, -4 }, { -13034, 10, -4 }, { -23034, 10, -4 }, { -4616, 10, -4 }, { 707, 10, -4 }, { 9807, 10, -4 }, { 5715, 10, -4 }, { 392, 10, -4 }, { 21449, 10, -4 }, { 1365, 10, -3 }, { 26108, 10, -4 }, { 33927, 10, -4 }, { 2996, 10, -3 }, { -1834, 10, -4 }, { -24234, 10, -4 }, { -18034, 10, -4 }, { -11834, 10, -4 }, { -34234, 10, -4 }, { -9934, 10, -4 }, { -26134, 10, -4 }, { 23932, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 9, 9, 11, 14, 16, 17 }, aid2 { 10, 11, 9, 10, 8, 11, 14, 16, 17, 18, 18 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 298, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07230004000000000000000000000000001600000003000 0000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A 3848D83D3864980820B2E09191846008648000E8C8073400000A00000000000001000000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H17NO2S/c1-3-11(14(16)17)8-9-15-10(2)18-13-7-5 -4-6-12(13)15/h4-7,11H,3,8-9H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWHSNBOSMDCAHE-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "264.10582499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H18NO2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 694, 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 "264.10582499" } }, count { heavy-atom 18, 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 } } }