PC-Compounds ::= { { id { id cid 652763 }, 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 }, element { cl, cl, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 10, 7, 8, 9, 6, 8, 13, 12, 23, 13, 10, 11, 21, 22, 14, 15, 16, 14, 17, 24, 25, 18, 26, 19, 27, 28, 29, 30, 20, 31, 20, 32 }, order { single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 83059, 10, -4 }, { 39032, 10, -4 }, { 2269, 10, -3 }, { 40812, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 43919, 10, -4 }, { 2269, 10, -3 }, { 53704, 10, -4 }, { 1403, 10, -3 }, { 40812, 10, -4 }, { 1403, 10, -3 }, { 56811, 10, -4 }, { 60382, 10, -4 }, { 5369, 10, -4 }, { 66596, 10, -4 }, { 70168, 10, -4 }, { 73274, 10, -4 }, { 43713, 10, -4 }, { 37781, 10, -4 }, { 2269, 10, -3 }, { 42738, 10, -4 }, { 866, 10, -3 }, { 5267, 10, -3 }, { 58456, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 68522, 10, -4 }, { 74308, 10, -4 } }, y { { 42001, 10, -4 }, { 73253, 10, -4 }, { 362, 10, -2 }, { 24247, 10, -4 }, { 112, 10, -2 }, { 62, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 33752, 10, -4 }, { 262, 10, -2 }, { 35815, 10, -4 }, { 112, 10, -2 }, { 8153, 10, -4 }, { 212, 10, -2 }, { 4532, 10, -3 }, { 28372, 10, -4 }, { 62, 10, -2 }, { 47382, 10, -4 }, { 30434, 10, -4 }, { 39939, 10, -4 }, { 39949, 10, -4 }, { 34626, 10, -4 }, { 0, 10, 0 }, { 2259, 10, -4 }, { 243, 10, -2 }, { 49935, 10, -4 }, { 22478, 10, -4 }, { 11569, 10, -4 }, { 31, 10, -2 }, { 831, 10, -4 }, { 53275, 10, -4 }, { 25819, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 5, 6, 7, 8, 10, 11, 11, 12, 15, 16, 18, 19 }, aid2 { 7, 8, 6, 8, 13, 12, 13, 10, 14, 15, 16, 14, 18, 19, 20, 20 } } } } } }, 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 { 392, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371C073A0000600000000000000000000000001600000003040 0000000000004001C000001E02180000000C0EC19B243710866A1000AA02A673640092800B3287 A01DE800A806C8882822819B318420086898028889471080000E04000000000000000800000000 000000000000000000'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 "1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3 -b]pyridazin-4-ium-8-one;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 "1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3 -b]pyridazin-4-ium-8-one;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 "1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triaz olo[4,3-b]pyridazin-4-ium-8-one;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 "1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3 -b]pyridazin-4-ium-8-one;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 "1-[(4-chlorophenyl)methyl]-6-methyl-5H-[1,2,4]triazolo[4,3 -b]pyridazin-4-ium-8-one;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 "1-(4-chlorobenzyl)-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyrid azin-4-ium-8-one;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/C13H11ClN4O.ClH/c1-9-6-12(19)13-17(15-8-18(13)16- 9)7-10-2-4-11(14)5-3-10;/h2-6,8H,7H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFPFCKJZLHPZCI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.0388164" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12Cl2N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.16" }, { 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(=O)C2=[N+](N1)C=NN2CC3=CC=C(C=C3)Cl.[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(=O)C2=[N+](N1)C=NN2CC3=CC=C(C=C3)Cl.[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 { 508, 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 "310.0388164" } }, count { heavy-atom 20, 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 } } }