PC-Compounds ::= { { id { id cid 55727780 }, 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 }, element { 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, 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, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 9, 13, 17, 22, 25, 43, 25, 27, 44, 27, 9, 14, 9, 11, 12, 11, 15, 16, 28, 25, 29, 30, 14, 20, 21, 18, 31, 19, 32, 18, 19, 33, 34, 23, 35, 24, 36, 26, 37, 38, 24, 39, 40, 27, 41, 42 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 28, rbottom 10, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 137619, 10, -4 }, { 122619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 64519, 10, -4 }, { 140719, 10, -4 } }, y { { 9693, 10, -4 }, { -7015, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { -24335, 10, -4 }, { -32996, 10, -4 }, { -6402, 10, -4 }, { 1645, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { -7015, 10, -4 }, { 10306, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { -15675, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { -15675, 10, -4 }, { 1645, 10, -4 }, { 11645, 10, -4 }, { -8355, 10, -4 }, { -15675, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { 18966, 10, -4 }, { -15675, 10, -4 }, { -24335, 10, -4 }, { -12384, 10, -4 }, { 632, 10, -3 }, { 14291, 10, -4 }, { -21044, 10, -4 }, { 7015, 10, -4 }, { -21044, 10, -4 }, { 7015, 10, -4 }, { 17845, 10, -4 }, { -14555, 10, -4 }, { -17796, 10, -4 }, { -21781, 10, -4 }, { 9745, 10, -4 }, { -6455, 10, -4 }, { -13554, 10, -4 }, { -9569, 10, -4 }, { 32996, 10, -4 }, { -29705, 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, 10, 10, 13, 13, 14, 15, 16, 17, 17, 20, 21, 23 }, aid2 { 9, 13, 9, 14, 15, 16, 14, 20, 21, 18, 19, 18, 19, 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 { 559, 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 2 }, { 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 8 }, { 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 0000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A 3848983D366C980C26B6E4B19B867828E5E011E8E807B4C0000E20000000000001004000000000 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-carboxyethoxy)phenyl ]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-carboxyethoxy)phenyl ]-3-butenoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-carboxyethoxy )phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-carboxyethoxy)phenyl ]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(3-hydroxy-3-oxopropylo xy)phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(2-carboxyethoxy)phenyl ]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/C20H17NO5S/c22-18(23)9-10-26-15-7-5-13(6-8-15)11- 14(12-19(24)25)20-21-16-3-1-2-4-17(16)27-20/h1-8,11H,9-10,12H2,(H,22,23)(H,24, 25)/b14-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGEWHRAZRAHHAM-SDNWHVSQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "383.08274382" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)OCCC(=O)O)CC(=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 "C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(C=C3)OCCC(=O)O)/CC(=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 { 125, 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 "383.08274382" } }, count { heavy-atom 27, 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 } } }