PC-Compounds ::= { { id { id cid 6141324 }, 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 }, element { s, 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, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 12, 21, 47, 21, 7, 13, 6, 7, 8, 10, 29, 30, 9, 31, 14, 15, 21, 32, 33, 16, 17, 18, 13, 19, 20, 16, 34, 17, 35, 36, 37, 24, 25, 22, 38, 23, 39, 23, 40, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 9, rbottom 31, 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, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 109519, 10, -4 }, { 109519, 10, -4 }, { 125719, 10, -4 }, { 125719, 10, -4 }, { 133819, 10, -4 }, { 65719, 10, -4 } }, y { { -3298, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { -19392, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { 5976, 10, -4 }, { -20005, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -20005, 10, -4 }, { -1345, 10, -4 }, { -21345, 10, -4 }, { 14636, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -20005, 10, -4 }, { -667, 10, -3 }, { 1301, 10, -4 }, { -25375, 10, -4 }, { 9961, 10, -4 }, { 199, 10, -3 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { 4855, 10, -4 }, { -27545, 10, -4 }, { -3245, 10, -4 }, { -19445, 10, -4 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { -5976, 10, -4 }, { -34035, 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, 4, 4, 9, 9, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 20, 22, 24, 25, 26, 27 }, aid2 { 7, 12, 7, 13, 14, 15, 16, 17, 13, 19, 20, 16, 17, 24, 25, 22, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 549, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371E07A30004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0881DE0030C9B2081208AC0324F24C0083F0A0610A 3848983D3064980820B2E09191846008648000E8C8079891C20EC0000000000001008000000000 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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)pent-4-eno ic 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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)-4-penteno ic 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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)pen t-4-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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)pent-4-eno ic 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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)pent-4-eno ic 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)-4-(1,3-benzothiazol-2-yl)-5-(4-phenylphenyl)pent-4-eno ic 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/C24H19NO2S/c26-23(27)15-14-20(24-25-21-8-4-5-9-22 (21)28-24)16-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,16H,14-15H2,(H,26,27)/ b20-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LRTUFNQXBXGGRO-CAPFRKAQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 63, 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 "385.11365002" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)C=C(CCC(=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 "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C(\CCC(=O)O)/C3=NC4=CC=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 { 784, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.11365002" } }, count { heavy-atom 28, 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 } } }