PC-Compounds ::= { { id { id cid 5841637 }, 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 }, element { o, n, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 3, 11, 12, 6, 15, 8, 10, 9, 10, 8, 14, 25, 26, 9, 14, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 8, rtop 4, rbottom 9, 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, 26 }, conformers { { x { { 47962, 10, -4 }, { 27431, 10, -4 }, { 36942, 10, -4 }, { 51622, 10, -4 }, { 64712, 10, -4 }, { 39021, 10, -4 }, { 65282, 10, -4 }, { 48532, 10, -4 }, { 56622, 10, -4 }, { 61622, 10, -4 }, { 2, 10, 0 }, { 25352, 10, -4 }, { 675, 10, -2 }, { 56622, 10, -4 }, { 4155, 10, -3 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 31417, 10, -4 }, { 24063, 10, -4 }, { 19288, 10, -4 }, { 62484, 10, -4 }, { 71144, 10, -4 }, { 72516, 10, -4 }, { 65282, 10, -4 }, { 70652, 10, -4 } }, y { { 16139, 10, -4 }, { 11223, 10, -4 }, { 8133, 10, -4 }, { -14249, 10, -4 }, { -4739, 10, -4 }, { -1648, 10, -4 }, { 16139, 10, -4 }, { -4739, 10, -4 }, { 1139, 10, -4 }, { -14249, 10, -4 }, { 4532, 10, -4 }, { 21005, 10, -4 }, { -22339, 10, -4 }, { 11139, 10, -4 }, { 12282, 10, -4 }, { 9139, 10, -4 }, { 383, 10, -4 }, { -76, 10, -4 }, { 22294, 10, -4 }, { 27069, 10, -4 }, { 19716, 10, -4 }, { -25984, 10, -4 }, { -27355, 10, -4 }, { -18695, 10, -4 }, { 22339, 10, -4 }, { 13039, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 34, 10, 1 } }, { 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 2 }, { 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 00000000000000000000001E001800000008088180040300024200002801033034000000010000 000020013800000000080040000000000000000000000000000000000000000000000000000000 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)-2-methyl-imidazole-4-carbo xamide" }, { 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)-2-methyl-4-imidazole carboxamide" }, { 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)-2-methylimida zole-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-(dimethylaminohydrazinylidene)-2-methylimidazole-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-(dimethylaminohydrazinylidene)-2-methyl-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 "(5E)-5-(dimethylaminohydrazono)-2-methyl-imidazole-4-carbo xamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H12N6O/c1-4-9-5(6(8)14)7(10-4)11-12-13(2)3/h12H ,1-3H3,(H2,8,14)/b11-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VDBXFKWNSZEOJO-YRNVUSSQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -3, 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 "196.10725903" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H12N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "196.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NNN(C)C)C(=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 "CC1=N/C(=N/NN(C)C)/C(=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 { 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 "196.10725903" } }, 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 } } }