PC-Compounds ::= { { id { id cid 51923846 }, 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, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 10, 11, 23, 19, 24, 18, 36, 25, 25, 9, 10, 9, 16, 17, 11, 13, 13, 14, 15, 26, 18, 27, 20, 28, 21, 29, 22, 30, 19, 20, 31, 22, 32, 33, 25, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 10, right 13, rtop 26, rbottom 12, parity opposite, type planar } }, 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 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 34519, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 } }, y { { 21038, 10, -4 }, { 21651, 10, -4 }, { -30311, 10, -4 }, { -1299, 10, -3 }, { 30311, 10, -4 }, { 38971, 10, -4 }, { 4943, 10, -4 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 2299, 10, -3 }, { 299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 21651, 10, -4 }, { -38971, 10, -4 }, { 30311, 10, -4 }, { 433, 10, -3 }, { 1039, 10, -4 }, { -1299, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { -2702, 10, -3 }, { 2109, 10, -3 }, { 489, 10, -3 }, { 15545, 10, -4 }, { 1953, 10, -3 }, { -1836, 10, -3 }, { -42071, 10, -4 }, { -4434, 10, -3 }, { -35871, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 12, 12, 14, 15, 16, 17, 18, 19, 21 }, aid2 { 8, 10, 9, 10, 9, 16, 17, 14, 15, 18, 20, 21, 22, 19, 20, 22 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 496, 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 7 }, { 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 '00000371C07A38006000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0C85DE02B2CFB2081608AC0324F24C0083F8A0612A 3848983C36EC980D26A2E6B19B84702B64C011EBF80790C0100E20000100000041004000020000 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxy-ph enyl)vinyl]sulfanylacetate" }, { 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyph enyl)ethenyl]thio]acetate" }, { 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-met hoxyphenyl)ethenyl]sulfanylacetate" }, { 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphe nyl)ethenyl]sulfanylacetate" }, { 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-oxidanyl-p henyl)ethenyl]sulfanylethanoate" }, { 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxy-p henyl)vinyl]thio]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15NO4S2/c1-23-14-7-6-11(8-13(14)20)9-16(24-10 -17(21)22)18-19-12-4-2-3-5-15(12)25-18/h2-9,20H,10H2,1H3,(H,21,22)/p-1/b16-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBULWNKDNXYVAH-CXUHLZMHSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "372.03642527" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14NO4S2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)[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 "COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)[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 { 136, 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 "372.03642527" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }