PC-Compounds ::= { { id { id cid 4028326 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 6, 9, 4, 6, 7, 5, 6, 5, 8, 10, 9, 27, 12, 13, 11, 14, 15, 16, 17, 18, 28, 19, 29, 20, 30, 21, 31, 24, 32, 25, 33, 22, 34, 22, 35, 23, 36, 23, 37, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, 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, 42 }, conformers { { x { { 74851, 10, -4 }, { 65388, 10, -4 }, { 55878, 10, -4 }, { 55878, 10, -4 }, { 5, 10, 0 }, { 65388, 10, -4 }, { 74851, 10, -4 }, { 52788, 10, -4 }, { 80687, 10, -4 }, { 4, 10, 0 }, { 90687, 10, -4 }, { 43006, 10, -4 }, { 59479, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 95687, 10, -4 }, { 95687, 10, -4 }, { 39916, 10, -4 }, { 56389, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 46607, 10, -4 }, { 2, 10, 0 }, { 105687, 10, -4 }, { 105687, 10, -4 }, { 110687, 10, -4 }, { 76777, 10, -4 }, { 38858, 10, -4 }, { 65544, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 92587, 10, -4 }, { 92587, 10, -4 }, { 33852, 10, -4 }, { 60537, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 44691, 10, -4 }, { 138, 10, -2 }, { 108787, 10, -4 }, { 108787, 10, -4 }, { 116887, 10, -4 } }, y { { -22028, 10, -4 }, { -8981, 10, -4 }, { -22071, 10, -4 }, { -5891, 10, -4 }, { -13981, 10, -4 }, { -18981, 10, -4 }, { -5933, 10, -4 }, { 362, 10, -3 }, { -13981, 10, -4 }, { -13981, 10, -4 }, { -13981, 10, -4 }, { 5699, 10, -4 }, { 11051, 10, -4 }, { -22641, 10, -4 }, { -5321, 10, -4 }, { -22641, 10, -4 }, { -5321, 10, -4 }, { 1521, 10, -3 }, { 20562, 10, -4 }, { -22641, 10, -4 }, { -5321, 10, -4 }, { 22641, 10, -4 }, { -13981, 10, -4 }, { -22641, 10, -4 }, { -5321, 10, -4 }, { -13981, 10, -4 }, { -4, 10, -3 }, { 1092, 10, -4 }, { 9762, 10, -4 }, { -2801, 10, -3 }, { 49, 10, -4 }, { -2801, 10, -3 }, { 49, 10, -4 }, { 16499, 10, -4 }, { 25169, 10, -4 }, { -2801, 10, -3 }, { 49, 10, -4 }, { 28538, 10, -4 }, { -13981, 10, -4 }, { -2801, 10, -3 }, { 49, 10, -4 }, { -13981, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 6, 9, 4, 6, 7, 5, 6, 5, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 22, 22, 23, 23, 26, 26 } } } } } }, 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 { 451, 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 2 }, { 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 3 }, { 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 '00000371E07B0000400000000000000000000000000162C000003060 C000000016000001F400001C04000000000C08C15E043D91970C1808A4033467640082F0AD7118 B849D82C2854988868E2E09911942008688002C8C8271080C00E00000000000000000000000000 000000000000000000'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 "2,5,6-triphenylimidazo[2,1-b]thiazole" }, { 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 "2,5,6-triphenylimidazo[2,1-b]thiazole" }, { 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 "2,5,6-triphenylimidazo[2,1-b][1,3]thiazole" }, { 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 "2,5,6-triphenylimidazo[2,1-b][1,3]thiazole" }, { 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 "2,5,6-triphenylimidazo[2,1-b][1,3]thiazole" }, { 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 "2,5,6-triphenylimidazo[2,1-b]thiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H16N2S/c1-4-10-17(11-5-1)20-16-25-22(19-14-8-3 -9-15-19)21(24-23(25)26-20)18-12-6-2-7-13-18/h1-16H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IJISRVKBKIIVTQ-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 { 68, 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 "352.10341969" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H16N2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "352.5" }, { 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=CN3C(=C(N=C3S2)C4=CC=CC=C4)C5=CC=CC=C5" }, { 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=CN3C(=C(N=C3S2)C4=CC=CC=C4)C5=CC=CC=C5" }, { 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 { 455, 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 "352.10341969" } }, 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 } } }