PC-Compounds ::= { { id { id cid 24792181 }, 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 }, element { cl, s, o, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 8, 11, 18, 31, 6, 8, 12, 11, 15, 36, 11, 10, 25, 26, 9, 13, 14, 16, 17, 21, 22, 16, 32, 17, 33, 18, 19, 34, 35, 23, 20, 37, 24, 29, 27, 38, 28, 39, 24, 40, 41, 42, 43, 44, 45, 46, 47, 30, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 111839, 10, -4 }, { 41056, 10, -4 }, { 1403, 10, -3 }, { 55837, 10, -4 }, { 3135, 10, -3 }, { 49146, 10, -4 }, { 67107, 10, -4 }, { 50837, 10, -4 }, { 54904, 10, -4 }, { 63039, 10, -4 }, { 4001, 10, -3 }, { 65782, 10, -4 }, { 49027, 10, -4 }, { 6485, 10, -3 }, { 3135, 10, -3 }, { 53094, 10, -4 }, { 68917, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 6985, 10, -3 }, { 7166, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 61229, 10, -4 }, { 77052, 10, -4 }, { 79795, 10, -4 }, { 81605, 10, -4 }, { 48671, 10, -4 }, { 85673, 10, -4 }, { 5369, 10, -4 }, { 42861, 10, -4 }, { 68494, 10, -4 }, { 4945, 10, -3 }, { 75083, 10, -4 }, { 25981, 10, -4 }, { 4538, 10, -3 }, { 66206, 10, -4 }, { 69138, 10, -4 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 66245, 10, -4 }, { 57584, 10, -4 }, { 56213, 10, -4 }, { 777, 10, -2 }, { 83218, 10, -4 }, { 76404, 10, -4 }, { 82317, 10, -4 }, { 8525, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 91839, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 48936, 10, -4 }, { 51145, 10, -4 }, { 262, 10, -2 }, { 44564, 10, -4 }, { 362, 10, -2 }, { 37133, 10, -4 }, { 89766, 10, -4 }, { 53224, 10, -4 }, { 6236, 10, -3 }, { 80631, 10, -4 }, { 412, 10, -2 }, { 43519, 10, -4 }, { 7045, 10, -3 }, { 63405, 10, -4 }, { 262, 10, -2 }, { 79585, 10, -4 }, { 7254, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 34383, 10, -4 }, { 51609, 10, -4 }, { 112, 10, -2 }, { 62, 10, -2 }, { 97856, 10, -4 }, { 90811, 10, -4 }, { 33338, 10, -4 }, { 50564, 10, -4 }, { 62, 10, -2 }, { 41428, 10, -4 }, { 212, 10, -2 }, { 69802, 10, -4 }, { 58389, 10, -4 }, { 84601, 10, -4 }, { 73189, 10, -4 }, { 393, 10, -2 }, { 243, 10, -2 }, { 29367, 10, -4 }, { 57273, 10, -4 }, { 81, 10, -2 }, { 0, 10, 0 }, { 101501, 10, -4 }, { 102872, 10, -4 }, { 94212, 10, -4 }, { 84645, 10, -4 }, { 91459, 10, -4 }, { 96977, 10, -4 }, { 27674, 10, -4 }, { 5558, 10, -3 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 4078, 10, -3 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 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 }, aid1 { 2, 2, 4, 4, 6, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 18, 19, 20, 21, 22, 23, 27, 28 }, aid2 { 8, 11, 6, 8, 11, 13, 14, 16, 17, 21, 22, 16, 17, 18, 19, 23, 20, 24, 27, 28, 24, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 521, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BA0004400000000000000000000000001600000003060 C000000000000001D400001E04180000000C0C81DA0633D683C80408A60224626400921CA26122 191D88202F6C988E26A2E4B99B85302874D813D8E82790C0000E28000040000010005000008000 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methyl-phenyl)- 4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4 -phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylph enyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4 -phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methyl-phenyl)- 4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[5-(2-methoxy-5-methyl-anilino)-3-phenyl-1,3,4-thiadiaz ol-3-ium-2-yl]phenyl]-dimethyl-amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N4OS.ClH/c1-17-10-15-22(29-4)21(16-17)25-24 -26-28(20-8-6-5-7-9-20)23(30-24)18-11-13-19(14-12-18)27(2)3;/h5-16H,1-4H3,(H,2 5,26);1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPZDXTWYXRBRFK-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1437603" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25ClN4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C4=CC =CC=C4.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C4=CC =CC=C4.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 695, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1437603" } }, count { heavy-atom 31, 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 2, tautomers -1 } } }