PC-Compounds ::= { { id { id cid 5469189 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 13 }, aid2 { 12, 3, 7, 11, 4, 14, 9, 9, 13, 10, 13, 19, 20, 12, 21, 22, 10, 12, 15, 16, 17, 18 }, order { double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 9, rtop 10, rbottom 5, 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, 21, 22 }, conformers { { x { { 5921, 10, -3 }, { 33328, 10, -4 }, { 42839, 10, -4 }, { 5027, 10, -3 }, { 62871, 10, -4 }, { 75961, 10, -4 }, { 25896, 10, -4 }, { 76531, 10, -4 }, { 59781, 10, -4 }, { 67871, 10, -4 }, { 31249, 10, -4 }, { 67871, 10, -4 }, { 72871, 10, -4 }, { 44128, 10, -4 }, { 37313, 10, -4 }, { 2996, 10, -3 }, { 25184, 10, -4 }, { 76515, 10, -4 }, { 2, 10, 0 }, { 27186, 10, -4 }, { 76531, 10, -4 }, { 819, 10, -2 } }, y { { 13972, 10, -4 }, { -7416, 10, -4 }, { -10507, 10, -4 }, { -3815, 10, -4 }, { -16416, 10, -4 }, { -6906, 10, -4 }, { -14108, 10, -4 }, { 13972, 10, -4 }, { -6906, 10, -4 }, { -1028, 10, -4 }, { 2365, 10, -4 }, { 8972, 10, -4 }, { -16416, 10, -4 }, { -16571, 10, -4 }, { 3654, 10, -4 }, { 8429, 10, -4 }, { 1076, 10, -4 }, { -21432, 10, -4 }, { -12192, 10, -4 }, { -20172, 10, -4 }, { 20172, 10, -4 }, { 10872, 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 { 304, 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 5 }, { 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 00000000000000000000001E001800000008080180040300024200002801033134000000010000 000020012000000000080040000000000000000000000000000000000000000000000000000000 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-[[amino(methyl)amino]hydrazono]imidazole-4-carboxam ide" }, { 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-[[amino(methyl)amino]hydrazinylidene]-4-imidazoleca rboxamide" }, { 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-[[amino(methyl)amino]hydrazinylidene]imidazo le-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-[[amino(methyl)amino]hydrazinylidene]imidazole-4-ca rboxamide" }, { 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-[[azanyl(methyl)amino]hydrazinylidene]imidazole-4-c arboxamide" }, { 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-[[amino(methyl)amino]hydrazono]imidazole-4-carboxam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H9N7O/c1-12(7)11-10-5-3(4(6)13)8-2-9-5/h2,11H,7 H2,1H3,(H2,6,13)/b10-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PUEWRBAVTVQGEI-YHYXMXQVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "183.08685794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H9N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "183.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(N)NN=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 "CN(N)N/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 { 122, 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 "183.08685794" } }, count { heavy-atom 13, 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 1, tautomers -1 } } }