PC-Compounds ::= { { id { id cid 2998076 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 15, 19, 24, 21, 25, 22, 10, 27, 11, 15, 29, 12, 15, 16, 22, 23, 38, 23, 12, 13, 14, 17, 18, 30, 31, 32, 22, 33, 34, 19, 35, 20, 36, 21, 21, 37, 26, 39, 40, 41, 42, 43, 44, 27, 45, 28, 46, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 13, below 14, parity any, type tetrahedral } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 61859, 10, -4 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63229, 10, -4 }, { 80559, 10, -4 }, { 42891, 10, -4 }, { 59071, 10, -4 }, { 80171, 10, -4 }, { 75559, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 3647, 10, -3 }, { 50981, 10, -4 }, { 68582, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 70661, 10, -4 }, { 8225, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 91386, 10, -4 }, { 9034, 10, -3 }, { 97772, 10, -4 }, { 36994, 10, -4 }, { 34554, 10, -4 }, { 30574, 10, -4 }, { 38386, 10, -4 }, { 69444, 10, -4 }, { 74778, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 84779, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 96755, 10, -4 }, { 101921, 10, -4 }, { 102379, 10, -4 }, { 93623, 10, -4 } }, y { { -13569, 10, -4 }, { 1991, 10, -3 }, { -35479, 10, -4 }, { -45479, 10, -4 }, { 23595, 10, -4 }, { 45867, 10, -4 }, { 4032, 10, -4 }, { 4032, 10, -4 }, { 19994, 10, -4 }, { 37206, 10, -4 }, { -5479, 10, -4 }, { -5479, 10, -4 }, { -15479, 10, -4 }, { -8569, 10, -4 }, { 991, 10, -3 }, { 7122, 10, -4 }, { -20479, 10, -4 }, { -20479, 10, -4 }, { -30479, 10, -4 }, { -30479, 10, -4 }, { -35479, 10, -4 }, { 16903, 10, -4 }, { 29775, 10, -4 }, { -30479, 10, -4 }, { -50479, 10, -4 }, { 33842, 10, -4 }, { 43788, 10, -4 }, { 50479, 10, -4 }, { 5948, 10, -4 }, { -2672, 10, -4 }, { -10485, 10, -4 }, { -14466, 10, -4 }, { 982, 10, -4 }, { 6905, 10, -4 }, { -17379, 10, -4 }, { -17379, 10, -4 }, { -33579, 10, -4 }, { 15845, 10, -4 }, { -25109, 10, -4 }, { -27379, 10, -4 }, { -35848, 10, -4 }, { -55848, 10, -4 }, { -53579, 10, -4 }, { -4511, 10, -3 }, { 30742, 10, -4 }, { 45871, 10, -4 }, { 54628, 10, -4 }, { 55086, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 13, 13, 17, 18, 19, 20, 23, 26 }, aid2 { 10, 27, 23, 14, 17, 18, 19, 20, 21, 21, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 631, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07BB800000000000000000000000000000162C000003000 0000000000000001C000001E00140000000C8CC19A0633B693D00400A902A37272008208002522 00299821BEECDA8D663AC4BDBB9430AA6ED73BCAE847B8DCF3CEA0000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxo-imidazolidin -1-yl]-N-(5-methylisoxazol-3-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxo-1-imidazolid inyl]-N-(5-methyl-3-isoxazolyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin- 1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin- 1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-bis(oxidanylidene) imidazolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3,4-dimethoxyphenyl)-2,5-diketo-4-methyl-imidazolidi n-1-yl]-N-(5-methylisoxazol-3-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H20N4O6/c1-10-7-14(21-28-10)19-15(23)9-22-16(2 4)18(2,20-17(22)25)11-5-6-12(26-3)13(8-11)27-4/h5-8H,9H2,1-4H3,(H,20,25)(H,19, 21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MSMKPEFVNDZCRN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.13828437" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NO1)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NO1)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 123, 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 "388.13828437" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }