PC-Compounds ::= { { id { id cid 5493006 }, 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 }, element { cl, o, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 14 }, aid2 { 25, 13, 4, 11, 12, 5, 15, 9, 9, 14, 10, 14, 13, 23, 24, 10, 13, 16, 17, 18, 19, 20, 21, 22 }, order { single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 9, rtop 6, rbottom 10, 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 }, conformers { { x { { 2263, 10, -3 }, { 32569, 10, -4 }, { 12039, 10, -4 }, { 2155, 10, -3 }, { 23629, 10, -4 }, { 36229, 10, -4 }, { 49319, 10, -4 }, { 4989, 10, -3 }, { 33139, 10, -4 }, { 41229, 10, -4 }, { 4608, 10, -4 }, { 996, 10, -3 }, { 41229, 10, -4 }, { 46229, 10, -4 }, { 26157, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 16024, 10, -4 }, { 8671, 10, -4 }, { 3895, 10, -4 }, { 49874, 10, -4 }, { 4989, 10, -3 }, { 55259, 10, -4 }, { 3263, 10, -3 } }, y { { 0, 10, 0 }, { 60404, 10, -4 }, { 55488, 10, -4 }, { 52398, 10, -4 }, { 42617, 10, -4 }, { 30016, 10, -4 }, { 39526, 10, -4 }, { 60404, 10, -4 }, { 39526, 10, -4 }, { 45404, 10, -4 }, { 48797, 10, -4 }, { 6527, 10, -3 }, { 55404, 10, -4 }, { 30016, 10, -4 }, { 56547, 10, -4 }, { 53404, 10, -4 }, { 44648, 10, -4 }, { 4419, 10, -3 }, { 66559, 10, -4 }, { 71334, 10, -4 }, { 63981, 10, -4 }, { 25, 10, -1 }, { 66604, 10, -4 }, { 57304, 10, -4 }, { 0, 10, 0 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2007.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 302, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C063A0000400000000000000000000000001000000000000 00000000000000000000001E001800000008080180040300024200002801033134000000010000 000020012800000000080040000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;hyd rochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxami de;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-ca rboxamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxami de;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxami de;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;hyd rochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H10N6O.ClH/c1-12(2)11-10-6-4(5(7)13)8-3-9-6;/h3 ,11H,1-2H3,(H2,7,13);1H/b10-6+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HNNMOGQRQFPYBM-AAGWESIMSA-N" }, { urn { label "Log P", name "XLogP", datatype double, implementation "E_XLOGP", version "3.328", software "Cactvs", source "xemistry.com", release "2006.08.14" }, value fval { 798, 10, -3 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.0682867" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H11ClN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.64" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)NN=C1C(=NC=N1)C(=O)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)N/N=C/1\C(=NC=N1)C(=O)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 954, 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 "218.0682867" } }, count { heavy-atom 14, 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 2, tautomers -1 } } }