PC-Compounds ::= { { id { id cid 58797657 }, 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 }, element { s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18 }, aid2 { 8, 9, 10, 11, 15, 28, 15, 7, 9, 10, 12, 8, 15, 19, 20, 21, 10, 12, 13, 16, 14, 22, 17, 18, 17, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 15, bottom 8, below 19, parity counterclockwise, 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 }, conformers { { x { { 77157, 10, -4 }, { 55443, 10, -4 }, { 103893, 10, -4 }, { 93712, 10, -4 }, { 77157, 10, -4 }, { 55443, 10, -4 }, { 86668, 10, -4 }, { 86668, 10, -4 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94758, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 85698, 10, -4 }, { 87956, 10, -4 }, { 92834, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 108909, 10, -4 } }, y { { -13502, 10, -4 }, { 2636, 10, -4 }, { 1399, 10, -4 }, { 15412, 10, -4 }, { 2679, 10, -4 }, { -13459, 10, -4 }, { -412, 10, -4 }, { -10412, 10, -4 }, { -5412, 10, -4 }, { -5412, 10, -4 }, { -412, 10, -4 }, { -10412, 10, -4 }, { 4588, 10, -4 }, { -412, 10, -4 }, { 5466, 10, -4 }, { -15412, 10, -4 }, { -10412, 10, -4 }, { 4588, 10, -4 }, { 5712, 10, -4 }, { -16476, 10, -4 }, { -9763, 10, -4 }, { 10788, 10, -4 }, { -21612, 10, -4 }, { -13512, 10, -4 }, { 9958, 10, -4 }, { 7688, 10, -4 }, { -781, 10, -4 }, { 5043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 11, 11, 12, 13, 14, 16 }, aid2 { 10, 11, 10, 12, 15, 12, 13, 16, 14, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 388, 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 6 }, { 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 2 }, { 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 '00000371C07330006000000000000000000000000001620000003000 0000000000005801F000001E04000800000C28C5DE04B2C9B2081208AC0324F24C0083F0A0610A 3848983DB064980A20A2E09191846008608000E8C8071080000E08000080000001001000010000 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazol e-4-carboxylic 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazol e-4-carboxylic 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro -1,3-thiazole-4-carboxylic 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-th iazole-4-carboxylic 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-th iazole-4-carboxylic 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 "(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-2-thiazoline-4-car boxylic 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/C12H10N2O2S2/c1-6-2-3-7-9(4-6)18-11(13-7)10-14-8( 5-17-10)12(15)16/h2-4,8H,5H2,1H3,(H,15,16)/t8-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PQWRIGZZFUERBN-MRVPVSSYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "278.01836991" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H10N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(S2)C3=NC(CS3)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 "CC1=CC2=C(C=C1)N=C(S2)C3=N[C@H](CS3)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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.01836991" } }, count { heavy-atom 18, 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 1, tautomers -1 } } }