PC-Compounds ::= { { id { id cid 40651880 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 23, 24, 25 }, aid2 { 7, 11, 13, 23, 21, 39, 21, 7, 12, 7, 8, 9, 10, 26, 21, 27, 28, 13, 14, 12, 15, 16, 17, 20, 29, 18, 30, 19, 31, 22, 32, 19, 33, 34, 22, 35, 36, 24, 37, 38, 25, 40 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, triple, single } }, stereo { planar { left 6, ltop 7, lbottom 9, right 8, rtop 10, rbottom 26, parity same, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 47619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 72619, 10, -4 }, { 73819, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 49519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 41419, 10, -4 }, { 49519, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 88819, 10, -4 }, { 69519, 10, -4 } }, y { { 28052, 10, -4 }, { -5976, 10, -4 }, { 37326, 10, -4 }, { 20005, 10, -4 }, { 11958, 10, -4 }, { 20005, 10, -4 }, { 20005, 10, -4 }, { 11345, 10, -4 }, { 28665, 10, -4 }, { 2685, 10, -4 }, { 25005, 10, -4 }, { 15005, 10, -4 }, { -5976, 10, -4 }, { 2685, 10, -4 }, { 30005, 10, -4 }, { 10005, 10, -4 }, { -14636, 10, -4 }, { 25005, 10, -4 }, { 15005, 10, -4 }, { -5976, 10, -4 }, { 28665, 10, -4 }, { -14636, 10, -4 }, { -14636, 10, -4 }, { -23296, 10, -4 }, { -31956, 10, -4 }, { 11345, 10, -4 }, { 34771, 10, -4 }, { 30786, 10, -4 }, { 8054, 10, -4 }, { 36205, 10, -4 }, { 3805, 10, -4 }, { -20005, 10, -4 }, { 28105, 10, -4 }, { 11905, 10, -4 }, { -5976, 10, -4 }, { -20005, 10, -4 }, { -18621, 10, -4 }, { -1065, 10, -3 }, { 37326, 10, -4 }, { -37326, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 7, 11, 7, 12, 13, 14, 12, 15, 16, 17, 20, 18, 19, 22, 19, 22 } } } } } }, charge 0, 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 { 552, 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 6 }, { 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 '00000371C07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0CA1DE0230CFB2081608EC1B24F24C0083F8A0612A 3848983D366C980C26B2E4B19B867828E4C011E8E807B4C0200E00000000000801000000000000 100200000000000000'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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-prop-2-ynoxyphenyl)but- 3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-prop-2-ynoxyphenyl)-3-b utenoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-prop-2-ynoxyphen yl)but-3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-prop-2-ynoxyphenyl)but- 3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-prop-2-ynoxyphenyl)but- 3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(2-propargyloxyphenyl)but- 3-enoic 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/C20H15NO3S/c1-2-11-24-17-9-5-3-7-14(17)12-15(13-1 9(22)23)20-21-16-8-4-6-10-18(16)25-20/h1,3-10,12H,11,13H2,(H,22,23)/b15-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJCRAGRAQPWLBD-QINSGFPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "349.07726451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C#CCOC1=CC=CC=C1C=C(CC(=O)O)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C#CCOC1=CC=CC=C1/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2" }, { 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 { 877, 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 "349.07726451" } }, 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 } } }