PC-Compounds ::= { { id { id cid 68741910 }, 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, 27, 28, 29, 30, 31, 32 }, element { o, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 18 }, aid2 { 14, 3, 12, 13, 4, 19, 10, 10, 15, 11, 15, 14, 27, 28, 16, 17, 29, 17, 18, 11, 14, 20, 21, 22, 23, 24, 25, 26, 18, 30, 31, 32 }, order { double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 10, rtop 5, rbottom 11, parity any, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 37921, 10, -4 }, { 12039, 10, -4 }, { 2155, 10, -3 }, { 28981, 10, -4 }, { 41582, 10, -4 }, { 54672, 10, -4 }, { 55242, 10, -4 }, { 30306, 10, -4 }, { 35306, 10, -4 }, { 38492, 10, -4 }, { 46582, 10, -4 }, { 4608, 10, -4 }, { 996, 10, -3 }, { 46582, 10, -4 }, { 51582, 10, -4 }, { 22216, 10, -4 }, { 38396, 10, -4 }, { 25306, 10, -4 }, { 22839, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 16024, 10, -4 }, { 8671, 10, -4 }, { 3895, 10, -4 }, { 55226, 10, -4 }, { 55242, 10, -4 }, { 60611, 10, -4 }, { 30306, 10, -4 }, { 16319, 10, -4 }, { 44292, 10, -4 }, { 21661, 10, -4 } }, y { { 35404, 10, -4 }, { 14016, 10, -4 }, { 10925, 10, -4 }, { 17617, 10, -4 }, { 5016, 10, -4 }, { 14526, 10, -4 }, { 35404, 10, -4 }, { 67804, 10, -4 }, { 83193, 10, -4 }, { 14526, 10, -4 }, { 20404, 10, -4 }, { 7324, 10, -4 }, { 23797, 10, -4 }, { 30404, 10, -4 }, { 5016, 10, -4 }, { 73682, 10, -4 }, { 73682, 10, -4 }, { 83193, 10, -4 }, { 4861, 10, -4 }, { 11932, 10, -4 }, { 3176, 10, -4 }, { 2717, 10, -4 }, { 25086, 10, -4 }, { 29862, 10, -4 }, { 22508, 10, -4 }, { 0, 10, 0 }, { 41604, 10, -4 }, { 32304, 10, -4 }, { 61604, 10, -4 }, { 71766, 10, -4 }, { 71766, 10, -4 }, { 88209, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 8, 8, 9, 9, 16 }, aid2 { 10, 16, 17, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 33, 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 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 '00000371C073E0000000000000000000000000000001620000000000 00000000000000018000001E00180000000808C182042F9016CB9000A8011337740000802D9112 A00961813830008048080048001000000810020000200000000000000000000000000000000000 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 "5-(dimethylaminohydrazono)imidazole-4-carboxamide;imidazole" }, { 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 "5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide;1H -imidazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;1< I>H-imidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;1H -imidazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;1H -imidazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(dimethylaminohydrazono)imidazole-4-carboxamide;glyoxali ne" }, { 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.C3H4N2/c1-12(2)11-10-6-4(5(7)13)8-3-9-6; 1-2-5-3-4-1/h3,11H,1-2H3,(H2,7,13);1-3H,(H,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FSZICUYAIKQUSJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.12905710" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H14N8O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.26" }, { 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.C1=CN=CN1" }, { urn { label "SMILES", name "Isomeric", 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.C1=CN=CN1" }, { 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 { 124, 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 "250.12905710" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }