PC-Compounds ::= { { id { id cid 56337791 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, s, o, o, o, o, o, n, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 18, 16, 25, 10, 22, 11, 27, 12, 28, 29, 50, 29, 17, 19, 13, 14, 15, 11, 12, 13, 14, 30, 31, 16, 32, 17, 19, 20, 21, 23, 33, 24, 34, 26, 35, 36, 24, 37, 38, 29, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 32, right 16, rtop 17, rbottom 2, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 37619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 47619, 10, -4 }, { 77619, 10, -4 }, { 32619, 10, -4 }, { 82619, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 42249, 10, -4 }, { 44519, 10, -4 }, { 52988, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 }, { 95719, 10, -4 } }, y { { 25368, 10, -4 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { -25981, 10, -4 }, { -866, 10, -3 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 9273, 10, -4 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 2732, 10, -3 }, { 7321, 10, -4 }, { -34641, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 25981, 10, -4 }, { -43301, 10, -4 }, { -25981, 10, -4 }, { -1732, 10, -3 }, { 34641, 10, -4 }, { -866, 10, -3 }, { 5369, 10, -4 }, { 866, 10, -3 }, { 3352, 10, -3 }, { 1121, 10, -4 }, { -38626, 10, -4 }, { -30656, 10, -4 }, { 2542, 10, -3 }, { 9221, 10, -4 }, { 19875, 10, -4 }, { 2386, 10, -3 }, { -40201, 10, -4 }, { -48671, 10, -4 }, { -46401, 10, -4 }, { -32181, 10, -4 }, { -25981, 10, -4 }, { -19781, 10, -4 }, { -1422, 10, -3 }, { -2269, 10, -3 }, { -2042, 10, -3 }, { 4001, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 9, 10, 10, 11, 12, 18, 18, 19, 20, 21, 23 }, aid2 { 17, 18, 17, 19, 13, 14, 11, 12, 13, 14, 19, 20, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 561, 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 8 }, { 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 9 }, { 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 '00000371E07A38006000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0CA5DE02B2CFB2081608AC0324F24C0083F8A0612A 3848983C36EC980D27A2E4B19B86382AE5C015EAE80790E01C0E20000108000041004000021000 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-(4-ethoxy-3,5-dimethoxy -phenyl)vinyl]sulfanylacetic 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethox yphenyl)ethenyl]thio]acetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-di methoxyphenyl)ethenyl]sulfanylacetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxy phenyl)ethenyl]sulfanylacetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxy -phenyl)ethenyl]sulfanylethanoic 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethox y-phenyl)vinyl]thio]acetic 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/C21H21NO5S2/c1-4-27-20-15(25-2)9-13(10-16(20)26-3 )11-18(28-12-19(23)24)21-22-14-7-5-6-8-17(14)29-21/h5-11H,4,12H2,1-3H3,(H,23,2 4)/b18-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PAXZYJABTXFKIU-WOJGMQOQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "431.08611512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21NO5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1OC)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1OC)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)O)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 { 131, 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 "431.08611512" } }, count { heavy-atom 29, 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 } } }