PC-Compounds ::= { { id { id cid 69693089 }, 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 }, 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, c, c, c, c, 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, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29 }, aid2 { 9, 12, 14, 18, 26, 48, 26, 9, 13, 7, 8, 30, 31, 10, 11, 9, 17, 15, 32, 16, 33, 13, 19, 20, 15, 16, 34, 35, 26, 36, 21, 37, 38, 22, 39, 23, 40, 24, 25, 23, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 9, right 17, rtop 36, rbottom 26, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 122619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 73819, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 148819, 10, -4 }, { 64519, 10, -4 } }, y { { 10732, 10, -4 }, { 11345, 10, -4 }, { -23296, 10, -4 }, { -14636, 10, -4 }, { -5363, 10, -4 }, { 11345, 10, -4 }, { 11345, 10, -4 }, { 2685, 10, -4 }, { 2685, 10, -4 }, { 2685, 10, -4 }, { 20005, 10, -4 }, { 7685, 10, -4 }, { -2315, 10, -4 }, { 11345, 10, -4 }, { 2685, 10, -4 }, { 20005, 10, -4 }, { -5976, 10, -4 }, { 20005, 10, -4 }, { 12685, 10, -4 }, { -7315, 10, -4 }, { 20005, 10, -4 }, { 7685, 10, -4 }, { -2315, 10, -4 }, { 28665, 10, -4 }, { 11345, 10, -4 }, { -14636, 10, -4 }, { 28665, 10, -4 }, { 11345, 10, -4 }, { 20005, 10, -4 }, { 17451, 10, -4 }, { 13466, 10, -4 }, { -2685, 10, -4 }, { 25375, 10, -4 }, { -2685, 10, -4 }, { 25375, 10, -4 }, { -5976, 10, -4 }, { 26111, 10, -4 }, { 22126, 10, -4 }, { 18885, 10, -4 }, { -13515, 10, -4 }, { 10785, 10, -4 }, { -5415, 10, -4 }, { 34035, 10, -4 }, { 5976, 10, -4 }, { 34035, 10, -4 }, { 5976, 10, -4 }, { 20005, 10, -4 }, { -28665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 10, 11, 12, 12, 13, 14, 14, 19, 20, 21, 21, 22, 24, 25, 27, 28 }, aid2 { 9, 12, 9, 13, 10, 11, 15, 16, 13, 19, 20, 15, 16, 22, 23, 24, 25, 23, 27, 28, 29, 29 } } } } } }, 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 { 567, 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 7 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A 3848983C366CD80C26A2E4B19B863828E4C011E8F90790C0A00E20000000000001004000000000 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-2-e noic 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-(4-phenylmethoxyphenyl)-2- 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphe nyl)but-2-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-(4-phenylmethoxyphenyl)but -2-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-(4-phenylmethoxyphenyl)but -2-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-(4-benzoxyphenyl)but-2-eno ic 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/C24H19NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21 )29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-13,15H,14,16H2,(H,26,2 7)/b19-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WLATWJZJVCVLCS-CYVLTUHYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.10856464" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H19NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.5" }, { 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=C(C=C1)COC2=CC=C(C=C2)CC(=CC(=O)O)C3=NC4=CC=CC=C4S3" }, { 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=C(C=C1)COC2=CC=C(C=C2)C/C(=C/C(=O)O)/C3=NC4=CC=CC=C4 S3" }, { 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 "401.10856464" } }, 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 } } }