PC-Compounds ::= { { id { id cid 5526432 }, 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 { o, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 14 }, aid2 { 13, 3, 4, 10, 5, 15, 12, 16, 9, 9, 14, 11, 14, 13, 24, 25, 11, 17, 18, 19, 13, 20, 21, 22, 23 }, order { double, single, single, 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 3, right 9, rtop 6, rbottom 11, 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 { { 57472, 10, -4 }, { 36942, 10, -4 }, { 46453, 10, -4 }, { 29511, 10, -4 }, { 48532, 10, -4 }, { 61132, 10, -4 }, { 74223, 10, -4 }, { 74793, 10, -4 }, { 58042, 10, -4 }, { 34863, 10, -4 }, { 66132, 10, -4 }, { 2, 10, 0 }, { 66132, 10, -4 }, { 71132, 10, -4 }, { 5106, 10, -3 }, { 308, 10, -2 }, { 40927, 10, -4 }, { 33574, 10, -4 }, { 28798, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 74777, 10, -4 }, { 74793, 10, -4 }, { 80162, 10, -4 } }, y { { 12094, 10, -4 }, { 7178, 10, -4 }, { 4088, 10, -4 }, { 487, 10, -4 }, { -5693, 10, -4 }, { -18294, 10, -4 }, { -8784, 10, -4 }, { 12094, 10, -4 }, { -8784, 10, -4 }, { 1696, 10, -3 }, { -2906, 10, -4 }, { 3577, 10, -4 }, { 7094, 10, -4 }, { -18294, 10, -4 }, { 8237, 10, -4 }, { -5578, 10, -4 }, { 18249, 10, -4 }, { 23024, 10, -4 }, { 15671, 10, -4 }, { 9474, 10, -4 }, { 5493, 10, -4 }, { -232, 10, -3 }, { -2331, 10, -3 }, { 18294, 10, -4 }, { 8994, 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 { 318, 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 4 }, { 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 000020812000000000080040000000000000000000000000000000000000000000000000000000 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-[[methyl(methylamino)amino]hydrazono]imidazole-4-ca rboxamide" }, { 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-[[methyl(methylamino)amino]hydrazinylidene]-4-imida zolecarboxamide" }, { 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-[[methyl(methylamino)amino]hydrazinylidene]i midazole-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 "(5E)-5-[[methyl(methylamino)amino]hydrazinylidene]imidazol e-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 "(5E)-5-[[methyl(methylamino)amino]hydrazinylidene]imidazol e-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 "(5E)-5-[[methyl(methylamino)amino]hydrazono]imidazole-4-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H11N7O/c1-8-13(2)12-11-6-4(5(7)14)9-3-10-6/h3,8 ,12H,1-2H3,(H2,7,14)/b11-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CHJMXCWMQDCOMH-IZZDOVSWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -5, 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 "197.10250800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H11N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "197.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNN(C)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 "CNN(C)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 { 108, 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 "197.10250800" } }, 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 1, tautomers -1 } } }