PC-Compounds ::= { { id { id cid 68793 }, 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, 33, 34, 35, 36, 37, 38 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18 }, aid2 { 15, 16, 19, 20, 9, 15, 17, 10, 16, 18, 8, 19, 37, 20, 38, 11, 21, 22, 12, 23, 24, 13, 25, 26, 14, 27, 28, 15, 29, 30, 16, 31, 32, 19, 33, 34, 20, 35, 36 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 71672, 10, -4 }, { 45691, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 49071, 10, -4 }, { 2309, 10, -3 }, { 59071, 10, -4 }, { 3309, 10, -3 }, { 62161, 10, -4 }, { 3618, 10, -3 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 40317, 10, -4 }, { 42881, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 49719, 10, -4 }, { 43006, 10, -4 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 65135, 10, -4 }, { 58423, 10, -4 }, { 32442, 10, -4 }, { 39155, 10, -4 }, { 56192, 10, -4 }, { 60177, 10, -4 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 5078, 10, -3 }, { 31381, 10, -4 } }, y { { 30288, 10, -4 }, { -30288, 10, -4 }, { 175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 33378, 10, -4 }, { -33378, 10, -4 }, { 42888, 10, -4 }, { -42888, 10, -4 }, { 42888, 10, -4 }, { -42888, 10, -4 }, { 33378, 10, -4 }, { -33378, 10, -4 }, { 175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 359, 10, -2 }, { 28008, 10, -4 }, { -28008, 10, -4 }, { -359, 10, -2 }, { 49054, 10, -4 }, { 44178, 10, -4 }, { -44178, 10, -4 }, { -49054, 10, -4 }, { 44178, 10, -4 }, { 49054, 10, -4 }, { -49054, 10, -4 }, { -44178, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -6, 10, -2 }, { 6, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 397, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E073B800000000000000000000000000000162C000000000 00000000000000000000001E00180000000800C180040000036200000800011010000000000000 021220018800000040100080201400000016008000000400000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxopyrrolidin-1-yl)-N '-[2-(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N '-[1-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl]-2-(2-oxo-1-pyrrolidinyl)acetohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxopyrrolidin-1-yl)-N'-[2-(2-oxopyrrolidi n-1-yl)acetyl]acetohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxopyrrolidin-1-yl)-N '-[2-(2-oxopyrrolidin-1-yl)acetyl]acetohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxidanylidenepyrrolidin-1-yl)-N '-[2-(2-oxidanylidenepyrrolidin-1-yl)ethanoyl]ethanehydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-ketopyrrolidino)-N '-[2-(2-ketopyrrolidino)acetyl]acetohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18) 8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YPUPYVWSTBYCBY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "282.13280507" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H18N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "282.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)N(C1)CC(=O)NNC(=O)CN2CCCC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)N(C1)CC(=O)NNC(=O)CN2CCCC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 988, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "282.13280507" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }