PC-Compounds ::= { { id { id cid 60194688 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 7, 8, 12, 24, 15, 38, 15, 16, 19, 9, 10, 15, 12, 14, 25, 26, 27, 28, 29, 30, 13, 16, 17, 13, 31, 17, 32, 33, 19, 20, 21, 22, 34, 23, 35, 23, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 106279, 10, -4 }, { 88958, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 102619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 109379, 10, -4 }, { 111648, 10, -4 }, { 103179, 10, -4 }, { 85858, 10, -4 }, { 83589, 10, -4 }, { 92058, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 115719, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 } }, y { { 8047, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { -25981, 10, -4 }, { -8047, 10, -4 }, { -866, 10, -3 }, { -0, 10, 0 }, { -366, 10, -3 }, { -1366, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -903, 10, -3 }, { -56, 10, -3 }, { 1709, 10, -4 }, { -8291, 10, -4 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { -1403, 10, -3 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -2269, 10, -3 }, { 29081, 10, -4 }, { 3135, 10, -3 }, { 22881, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 11, 11, 12, 14, 18, 18, 19, 20, 21, 22 }, aid2 { 16, 18, 16, 19, 12, 14, 13, 17, 13, 17, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 458, 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 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 '00000371E07A38004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C4C81DE0232CFB2081608AC0324F24C0283F8A0612A 3848983D76EC980D26A2E4B19F86782AE4C011EBE807B0D0120E20000100000041004000020000 008200000000000000'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-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-p ropanoic 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-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpro panoic 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-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpro panoic 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-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-methylpro panoic 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-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-p ropanoic 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-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-2-methyl-p ropionic 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/C18H17NO4S/c1-18(2,17(20)21)23-13-9-8-11(10-14(13 )22-3)16-19-12-6-4-5-7-15(12)24-16/h4-10H,1-3H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WBKLFVFRVBJDQR-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 { 42, 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 "343.08782920" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { 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)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC" }, { 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)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC" }, { 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 { 969, 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 "343.08782920" } }, count { heavy-atom 24, 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 } } }