PC-Compounds ::= { { id { id cid 62817497 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 13, 11, 30, 11, 6, 7, 10, 12, 14, 8, 9, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 15, 16, 17, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 87619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 71419, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 71419, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 98819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 12377, 10, -4 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { -3717, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1433, 10, -3 }, { 567, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 6451, 10, -4 }, { 10436, 10, -4 }, { -1433, 10, -3 }, { -2053, 10, -3 }, { -1433, 10, -3 }, { 567, 10, -3 }, { 1187, 10, -3 }, { 567, 10, -3 }, { -989, 10, -3 }, { -1836, 10, -3 }, { -1609, 10, -3 }, { -1299, 10, -3 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 13, 13, 14, 15, 16, 17 }, aid2 { 12, 13, 12, 14, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 322, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07330004000000000000000000000000001600000003000 0000000000005801F000001E04000800000C88C1D60432C9B3081208AC0124F24C0083F0A0610A 3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methyl-prop anoic 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropa noic 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropa noic 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropa noic 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methyl-prop anoic 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methyl-prop ionic 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/C13H16N2O2S/c1-13(2,12(16)17)15(3)8-11-14-9-6-4-5 -7-10(9)18-11/h4-7H,8H2,1-3H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QOUSEDZHVCHSTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 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 "264.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)O)N(C)CC1=NC2=CC=CC=C2S1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C(=O)O)N(C)CC1=NC2=CC=CC=C2S1" }, { 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 { 817, 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 "264.09324893" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }