PC-Compounds ::= { { id { id cid 58291247 }, 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 }, 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, 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, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26 }, aid2 { 6, 7, 11, 19, 19, 6, 8, 6, 9, 10, 8, 14, 15, 12, 27, 13, 28, 12, 13, 29, 30, 16, 31, 17, 32, 17, 33, 34, 19, 20, 21, 23, 35, 24, 36, 23, 24, 25, 37, 38, 26, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 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 }, { 140719, 10, -4 }, { 139519, 10, -4 }, { 148819, 10, -4 } }, y { { 11708, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -4387, 10, -4 }, { 366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 1366, 10, -3 }, { -634, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -1366, 10, -3 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -10369, 10, -4 }, { 1986, 10, -3 }, { -1254, 10, -3 }, { 1176, 10, -3 }, { -444, 10, -3 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 369, 10, -4 }, { -1903, 10, -3 }, { -1366, 10, -3 } }, 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, 5, 5, 7, 7, 8, 9, 10, 11, 11, 14, 15, 16, 18, 18, 20, 21, 22, 22 }, aid2 { 6, 7, 6, 8, 9, 10, 8, 14, 15, 12, 13, 12, 13, 16, 17, 17, 20, 21, 23, 24, 23, 24 } } } } } }, 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 { 494, 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 0 }, { 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 5 }, { 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 '00000371C07A30004000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0652A 3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8328E6000000000000100C000000000 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 "[4-(1,3-benzothiazol-2-yl)phenyl] 4-vinylbenzoate" }, { 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 "4-ethenylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester" }, { 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 "[4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate" }, { 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 "[4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate" }, { 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 "[4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate" }, { 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 "4-vinylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H15NO2S/c1-2-15-7-9-17(10-8-15)22(24)25-18-13- 11-16(12-14-18)21-23-19-5-3-4-6-20(19)26-21/h2-14H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AUKZVUVTORIQPU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 64, 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 "357.08234989" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H15NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)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 "C=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)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 { 674, 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 "357.08234989" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }