PC-Compounds ::= { { id { id cid 5389306 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 19, 20, 17, 26, 16, 18, 21, 52, 10, 11, 16, 12, 14, 15, 9, 24, 29, 27, 13, 17, 35, 12, 36, 37, 38, 39, 18, 21, 19, 40, 41, 20, 42, 43, 18, 23, 44, 45, 46, 47, 22, 24, 27, 25, 48, 28, 26, 49, 50, 51, 53, 54, 55, 30, 31, 32, 56, 33, 57, 34, 58, 34, 59, 60 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 17, below 35, parity any, type tetrahedral }, planar { left 13, ltop 10, lbottom 18, right 21, rtop 22, rbottom 5, parity opposite, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 2, 10, 0 }, { 41838, 10, -4 }, { 65856, 10, -4 }, { 80413, 10, -4 }, { 7948, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 58657, 10, -4 }, { 50567, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 45905, 10, -4 }, { 70468, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 69535, 10, -4 }, { 63657, 10, -4 }, { 38474, 10, -4 }, { 66748, 10, -4 }, { 29813, 10, -4 }, { 31892, 10, -4 }, { 53657, 10, -4 }, { 76258, 10, -4 }, { 58657, 10, -4 }, { 67318, 10, -4 }, { 49997, 10, -4 }, { 67318, 10, -4 }, { 49997, 10, -4 }, { 58657, 10, -4 }, { 55686, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39122, 10, -4 }, { 24149, 10, -4 }, { 27744, 10, -4 }, { 50013, 10, -4 }, { 82002, 10, -4 }, { 74342, 10, -4 }, { 82155, 10, -4 }, { 78174, 10, -4 }, { 72687, 10, -4 }, { 44628, 10, -4 }, { 72687, 10, -4 }, { 44628, 10, -4 }, { 58657, 10, -4 } }, y { { 49819, 10, -4 }, { -1341, 10, -4 }, { 33668, 10, -4 }, { 175, 10, -2 }, { -2386, 10, -4 }, { 19819, 10, -4 }, { 39819, 10, -4 }, { -24819, 10, -4 }, { -18941, 10, -4 }, { 9874, 10, -4 }, { 24819, 10, -4 }, { 34819, 10, -4 }, { 7795, 10, -4 }, { 34819, 10, -4 }, { 49819, 10, -4 }, { 23887, 10, -4 }, { 7795, 10, -4 }, { 16455, 10, -4 }, { 39819, 10, -4 }, { 54819, 10, -4 }, { -1341, 10, -4 }, { -9431, 10, -4 }, { 14487, 10, -4 }, { -18941, 10, -4 }, { 9486, 10, -4 }, { -296, 10, -4 }, { -9431, 10, -4 }, { -22032, 10, -4 }, { -34819, 10, -4 }, { -39819, 10, -4 }, { -39819, 10, -4 }, { -49819, 10, -4 }, { -49819, 10, -4 }, { -54819, 10, -4 }, { 3674, 10, -4 }, { 25896, 10, -4 }, { 18993, 10, -4 }, { 33743, 10, -4 }, { 40645, 10, -4 }, { 3007, 10, -3 }, { 3007, 10, -3 }, { 48743, 10, -4 }, { 55645, 10, -4 }, { 40896, 10, -4 }, { 33993, 10, -4 }, { 59569, 10, -4 }, { 59569, 10, -4 }, { 20653, 10, -4 }, { 12008, 10, -4 }, { -4903, 10, -4 }, { -4415, 10, -4 }, { -805, 10, -3 }, { -27928, 10, -4 }, { -23947, 10, -4 }, { -16135, 10, -4 }, { -36719, 10, -4 }, { -36719, 10, -4 }, { -52919, 10, -4 }, { -52919, 10, -4 }, { -61019, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 10, 17, 22, 22, 23, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 17, 26, 9, 24, 27, 17, 23, 24, 27, 25, 26, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 792, 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 1 }, { 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 '00000371E07BB800000000000000000000000000000162C480003C40 0000000000000001F000001E00080800000C2CE19E063EC493080640AA03BD77D400920C2025A2 00189821BE6CD80E66FAC4F5FB97FD28E6CE11D8F9879FDFA3F800000000000000000000000000 000000000000000000'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 "(4Z)-5-(2-furyl)-4-[hydroxy-(5-methyl-1-phenyl-pyrazol-4-y l)methylene]-1-(2-morpholinoethyl)pyrrolidine-2,3-dione" }, { 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 "(4Z)-5-(2-furanyl)-4-[hydroxy-(5-methyl-1-phenyl-4-pyrazol yl)methylidene]-1-[2-(4-morpholinyl)ethyl]pyrrolidine-2,3-dione" }, { 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 "(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpy razol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione" }, { 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 "(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4 -yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione" }, { 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 "(4Z)-5-(furan-2-yl)-4-[(5-methyl-1-phenyl-pyrazol-4-yl)-ox idanyl-methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione" }, { 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 "(4Z)-5-(2-furyl)-4-[hydroxy-(5-methyl-1-phenyl-pyrazol-4-y l)methylene]-1-(2-morpholinoethyl)pyrrolidine-2,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N4O5/c1-17-19(16-26-29(17)18-6-3-2-4-7-18)2 3(30)21-22(20-8-5-13-34-20)28(25(32)24(21)31)10-9-27-11-14-33-15-12-27/h2-8,13 ,16,22,30H,9-12,14-15H2,1H3/b23-21-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MJBZAHPXZQTFMV-LNVKXUELSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "462.19031994" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=NN1C2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC =CO5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=NN1C2=CC=CC=C2)/C(=C/3\C(N(C(=O)C3=O)CCN4CCOCC4)C5 =CC=CO5)/O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 101, 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 "462.19031994" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }