PC-Compounds ::= { { id { id cid 24838978 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h }, isotope { { aid 16, value 2 }, { aid 17, value 2 }, { aid 18, value 2 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 12, 12, 12 }, aid2 { 10, 8, 11, 5, 9, 9, 11, 6, 13, 12, 15, 10, 19, 20, 9, 10, 14, 16, 17, 18 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 5, right 9, rtop 8, rbottom 4, parity opposite, 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 }, conformers { { x { { 57921, 10, -4 }, { 74672, 10, -4 }, { 48981, 10, -4 }, { 61582, 10, -4 }, { 4155, 10, -3 }, { 32039, 10, -4 }, { 75242, 10, -4 }, { 66582, 10, -4 }, { 58492, 10, -4 }, { 66582, 10, -4 }, { 71582, 10, -4 }, { 24608, 10, -4 }, { 42839, 10, -4 }, { 75226, 10, -4 }, { 3075, 10, -3 }, { 2, 10, 0 }, { 20459, 10, -4 }, { 28756, 10, -4 }, { 75242, 10, -4 }, { 80611, 10, -4 } }, y { { 13244, 10, -4 }, { -7634, 10, -4 }, { -4544, 10, -4 }, { -17145, 10, -4 }, { -11235, 10, -4 }, { -8145, 10, -4 }, { 13244, 10, -4 }, { -1756, 10, -4 }, { -7634, 10, -4 }, { 8244, 10, -4 }, { -17145, 10, -4 }, { -14836, 10, -4 }, { -173, 10, -2 }, { -2216, 10, -3 }, { -208, 10, -3 }, { -18985, 10, -4 }, { -10229, 10, -4 }, { -19444, 10, -4 }, { 19444, 10, -4 }, { 10144, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 278, 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 '00000371C063A0000000000000000000000000000001000000000000 00000000000000000000001E001800000008080180040300026200002801033134000000010000 020020812000000000080040000000000000000000000000000000000000000000000000000000 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 "(5Z)-5-[(trideuteriomethylamino)hydrazono]imidazole-4-carb oxamide" }, { 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 "(5Z)-5-[(trideuteriomethylamino)hydrazinylidene]-4-imidazo lecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(trideuteriomethylamino)hydrazinylidene]imi dazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(trideuteriomethylamino)hydrazinylidene]imidazole- 4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(trideuteriomethylamino)hydrazinylidene]imidazole- 4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z)-5-[(trideuteriomethylamino)hydrazono]imidazole-4-carb oxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2,7,11H,1H 3,(H2,6,12)/b10-5-/i1D3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KNZAVOVKKCNCEG-OPGIBKFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -7, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "171.09478914" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H8N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "171.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNNN=C1C(=NC=N1)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H]C([2H])([2H])NN/N=C\1/C(=NC=N1)C(=O)N" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "171.09478914" } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers -1 } } }