PC-Compounds ::= { { id { id cid 3951115 }, 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, 55, 56, 57, 58 }, element { s, o, 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, c, h, h, 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, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 12, 17, 14, 20, 16, 33, 30, 55, 30, 34, 35, 34, 12, 18, 11, 12, 13, 11, 15, 19, 36, 30, 37, 38, 16, 21, 16, 39, 18, 23, 24, 21, 40, 22, 41, 42, 43, 25, 26, 27, 44, 28, 45, 31, 46, 32, 47, 28, 48, 49, 31, 32, 34, 50, 51, 52, 53, 54, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 11, rtop 10, rbottom 36, parity any, 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, 55, 56, 57, 58 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 157619, 10, -4 }, { 157619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 122619, 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 }, { 107619, 10, -4 }, { 152619, 10, -4 }, { 167619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 106793, 10, -4 }, { 113695, 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 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 64519, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 } }, y { { 5363, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -10732, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { 2315, 10, -4 }, { -7685, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { -20005, 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 }, { 5976, 10, -4 }, { -20005, 10, -4 }, { -28665, 10, -4 }, { -16714, 10, -4 }, { 199, 10, -3 }, { 9961, 10, -4 }, { 2685, 10, -4 }, { -25375, 10, -4 }, { -22126, 10, -4 }, { -26111, 10, -4 }, { -25375, 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 }, { -224, 10, -4 }, { 5976, 10, -4 }, { 12176, 10, -4 }, { 28665, 10, -4 }, { -34865, 10, -4 }, { -28665, 10, -4 }, { -22465, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 10, 10, 14, 14, 15, 17, 17, 18, 19, 22, 22, 23, 24, 25, 26, 27, 29, 29 }, aid2 { 12, 17, 12, 18, 11, 15, 19, 16, 21, 16, 18, 23, 24, 21, 25, 26, 27, 28, 31, 32, 28, 31, 32 } } } } } }, 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 { 752, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 10 }, { 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 3848983D36ECD80D26B2E4B59B86792AE4C011EAE987BCC8308E6000010000004100C000020000 008200000000000000'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 "3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbon ylphenyl)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 "3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbon ylphenyl)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 "3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbon ylphenyl)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 "3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbon ylphenyl)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 "3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbon ylphenyl)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 "3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxy-3 -methoxy-phenyl]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/C27H23NO6S/c1-32-23-14-18(9-12-22(23)34-16-17-7-1 0-19(11-8-17)27(31)33-2)13-20(15-25(29)30)26-28-21-5-3-4-6-24(21)35-26/h3-14H, 15-16H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UICRYFWFKPWZNZ-UHFFFAOYSA-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 "489.12460863" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H23NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "489.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C= C4)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C= C4)C(=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 "2021.10.14" }, value fval { 123, 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 "489.12460863" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }