PC-Compounds ::= { { id { id cid 5966602 }, 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, 51, 52, 53, 54 }, 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, 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, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 9, 13, 15, 16, 29, 51, 29, 32, 33, 32, 9, 14, 9, 11, 12, 11, 18, 19, 34, 29, 35, 36, 14, 22, 23, 20, 21, 17, 37, 38, 24, 25, 20, 39, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 31, 46, 27, 47, 48, 30, 31, 32, 49, 50, 52, 53, 54 }, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 34, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 157619, 10, -4 }, { 157619, 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 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 142619, 10, -4 }, { 62619, 10, -4 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 152619, 10, -4 }, { 167619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 64519, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 } }, y { { 5363, 10, -4 }, { -11345, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -10732, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 2315, 10, -4 }, { -7685, 10, -4 }, { -11345, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -2685, 10, -4 }, { -20005, 10, -4 }, { -2685, 10, -4 }, { 7315, 10, -4 }, { -12685, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { 2315, 10, -4 }, { -7685, 10, -4 }, { -20005, 10, -4 }, { 14636, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -20005, 10, -4 }, { -28665, 10, -4 }, { -16714, 10, -4 }, { 199, 10, -3 }, { 9961, 10, -4 }, { -22126, 10, -4 }, { -26111, 10, -4 }, { -25375, 10, -4 }, { 2685, 10, -4 }, { -25375, 10, -4 }, { 2685, 10, -4 }, { 13515, 10, -4 }, { -18885, 10, -4 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { 5415, 10, -4 }, { -10785, 10, -4 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { 28665, 10, -4 }, { -34865, 10, -4 }, { -28665, 10, -4 }, { -22465, 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, 7, 7, 10, 10, 13, 13, 14, 15, 15, 17, 17, 18, 19, 22, 23, 24, 25, 26, 28, 28 }, aid2 { 9, 13, 9, 14, 18, 19, 14, 22, 23, 20, 21, 24, 25, 20, 21, 26, 27, 30, 31, 27, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 697, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A 3848983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E6000000000000100C000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphen yl)methoxy]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 "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphen yl)methoxy]phenyl]-3-butenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbo nylphenyl)methoxy]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 "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphen yl)methoxy]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 "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphen yl)methoxy]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 "2021.10.14" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)o xyphenyl]but-3-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-2 1-12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H 2,1H3,(H,28,29)/b20-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QZHWFJAFLDPYJN-XSFVSMFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.11404394" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H21NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=C C=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(\CC(=O)O)/C3=NC4=C C=CC=C4S3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.11404394" } }, count { heavy-atom 33, 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 } } }