PC-Compounds ::= { { id { id cid 163319 }, 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 }, element { o, o, o, n, n, n, n, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 17 }, aid2 { 14, 15, 18, 8, 14, 16, 9, 15, 17, 16, 18, 35, 17, 18, 36, 10, 19, 20, 11, 21, 22, 12, 23, 24, 13, 25, 26, 14, 27, 28, 15, 29, 30, 31, 32, 33, 34 }, order { 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 } }, 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 }, conformers { { x { { 79408, 10, -4 }, { 24612, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53717, 10, -4 }, { 34782, 10, -4 }, { 56808, 10, -4 }, { 25, 10, -1 }, { 66808, 10, -4 }, { 2, 10, 0 }, { 69898, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 48053, 10, -4 }, { 50617, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 57456, 10, -4 }, { 50743, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 72872, 10, -4 }, { 66159, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 63928, 10, -4 }, { 67913, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 47778, 10, -4 }, { 39118, 10, -4 } }, y { { 23606, 10, -4 }, { -10333, 10, -4 }, { -9182, 10, -4 }, { 20818, 10, -4 }, { -24182, 10, -4 }, { 5818, 10, -4 }, { -9182, 10, -4 }, { 26696, 10, -4 }, { -34127, 10, -4 }, { 36206, 10, -4 }, { -36206, 10, -4 }, { 36206, 10, -4 }, { -27546, 10, -4 }, { 26696, 10, -4 }, { -20115, 10, -4 }, { 10818, 10, -4 }, { -19182, 10, -4 }, { -4182, 10, -4 }, { 29218, 10, -4 }, { 21326, 10, -4 }, { -40293, 10, -4 }, { -34127, 10, -4 }, { 42372, 10, -4 }, { 37495, 10, -4 }, { -38728, 10, -4 }, { -42103, 10, -4 }, { 37495, 10, -4 }, { 42372, 10, -4 }, { -22939, 10, -4 }, { -3119, 10, -3 }, { 4992, 10, -4 }, { 11895, 10, -4 }, { -25008, 10, -4 }, { -18105, 10, -4 }, { 8918, 10, -4 }, { -6082, 10, -4 } } } } } }, 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 { 326, 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 3 }, { 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 '00000371E073B000000000000000000000000000000162C000000000 00000000000000000000001E00100000000800C18004010003C000000800011010000000000000 000000810800008000100080000400000807028000000400000000000000000000000000000000 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 "1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea" }, { 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 "1,3-bis[(2-oxo-1-pyrrolidinyl)methyl]urea" }, { 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 "1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea" }, { 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 "1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea" }, { 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 "1,3-bis[(2-oxidanylidenepyrrolidin-1-yl)methyl]urea" }, { 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 "1,3-bis[(2-ketopyrrolidino)methyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H18N4O3/c16-9-3-1-5-14(9)7-12-11(18)13-8-15-6- 2-4-10(15)17/h1-8H2,(H2,12,13,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMKONRFEZGAHTE-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 { -2, 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 "254.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "254.29" }, { 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)CNC(=O)NCN2CCCC2=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)CNC(=O)NCN2CCCC2=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 { 818, 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 "254.13789045" } }, count { heavy-atom 18, 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 -1 } } }