PC-Compounds ::= { { id { id cid 5389302 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 20, 13, 16, 47, 14, 9, 11, 13, 15, 23, 24, 8, 19, 27, 22, 10, 12, 33, 14, 16, 15, 34, 35, 18, 14, 36, 37, 17, 19, 22, 21, 38, 25, 21, 26, 39, 40, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 52, 53, 28, 29, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 12, below 33, parity any, type tetrahedral }, planar { left 10, ltop 9, lbottom 14, right 16, rtop 3, rbottom 17, parity same, 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 }, conformers { { x { { 59432, 10, -4 }, { 2, 10, 0 }, { 535, 10, -2 }, { 22274, 10, -4 }, { 37796, 10, -4 }, { 34522, 10, -4 }, { 32676, 10, -4 }, { 24586, 10, -4 }, { 44487, 10, -4 }, { 39487, 10, -4 }, { 39875, 10, -4 }, { 54432, 10, -4 }, { 2866, 10, -3 }, { 29705, 10, -4 }, { 32443, 10, -4 }, { 43554, 10, -4 }, { 37676, 10, -4 }, { 61124, 10, -4 }, { 40767, 10, -4 }, { 69214, 10, -4 }, { 70259, 10, -4 }, { 27676, 10, -4 }, { 27091, 10, -4 }, { 44033, 10, -4 }, { 50277, 10, -4 }, { 76645, 10, -4 }, { 32676, 10, -4 }, { 41337, 10, -4 }, { 24016, 10, -4 }, { 41337, 10, -4 }, { 24016, 10, -4 }, { 32676, 10, -4 }, { 46709, 10, -4 }, { 45623, 10, -4 }, { 4316, 10, -3 }, { 26695, 10, -4 }, { 29158, 10, -4 }, { 59835, 10, -4 }, { 75628, 10, -4 }, { 24032, 10, -4 }, { 3124, 10, -3 }, { 22484, 10, -4 }, { 22942, 10, -4 }, { 45949, 10, -4 }, { 4993, 10, -3 }, { 42117, 10, -4 }, { 56021, 10, -4 }, { 48361, 10, -4 }, { 56174, 10, -4 }, { 52193, 10, -4 }, { 80794, 10, -4 }, { 81253, 10, -4 }, { 72497, 10, -4 }, { 46706, 10, -4 }, { 18647, 10, -4 }, { 46706, 10, -4 }, { 18647, 10, -4 }, { 32676, 10, -4 } }, y { { 25154, 10, -4 }, { 23813, 10, -4 }, { -3392, 10, -4 }, { 2176, 10, -4 }, { 2288, 10, -3 }, { 49134, 10, -4 }, { -25826, 10, -4 }, { -19948, 10, -4 }, { 15449, 10, -4 }, { 6788, 10, -4 }, { 32662, 10, -4 }, { 16494, 10, -4 }, { 18813, 10, -4 }, { 8868, 10, -4 }, { 39353, 10, -4 }, { -2347, 10, -4 }, { -10437, 10, -4 }, { 9062, 10, -4 }, { -19948, 10, -4 }, { 23075, 10, -4 }, { 1313, 10, -3 }, { -10437, 10, -4 }, { 55826, 10, -4 }, { 52224, 10, -4 }, { -23038, 10, -4 }, { 29766, 10, -4 }, { -35826, 10, -4 }, { -40826, 10, -4 }, { -40826, 10, -4 }, { -50826, 10, -4 }, { -50826, 10, -4 }, { -55826, 10, -4 }, { 21237, 10, -4 }, { 30339, 10, -4 }, { 3792, 10, -3 }, { 41675, 10, -4 }, { 34095, 10, -4 }, { 2998, 10, -4 }, { 1003, 10, -3 }, { -5421, 10, -4 }, { 60433, 10, -4 }, { 59974, 10, -4 }, { 51218, 10, -4 }, { 46328, 10, -4 }, { 5414, 10, -3 }, { 58121, 10, -4 }, { -9056, 10, -4 }, { -28934, 10, -4 }, { -24954, 10, -4 }, { -17141, 10, -4 }, { 25159, 10, -4 }, { 33915, 10, -4 }, { 34374, 10, -4 }, { -37726, 10, -4 }, { -37726, 10, -4 }, { -53926, 10, -4 }, { -53926, 10, -4 }, { -62026, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 12, 17, 17, 18, 20, 27, 27, 28, 29, 30, 31 }, aid2 { 12, 20, 8, 19, 22, 12, 18, 19, 22, 21, 21, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 748, 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 6 }, { 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 '00000371E07BB800000000000000000000000000000162C480003000 0000000000000001F000001E00080800000C2CC19E043EC493080640AA03B5775400920C2025A2 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 "(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phe nyl-pyrazol-4-yl)methylene]-5-(5-methyl-2-furyl)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 "(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phe nyl-4-pyrazolyl)methylidene]-5-(5-methyl-2-furanyl)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 "(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methy l-1-phenylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)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 "(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phe nylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)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 "(4E)-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)-4-[ (5-methyl-1-phenyl-pyrazol-4-yl)-oxidanyl-methylidene]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 "(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phe nyl-pyrazol-4-yl)methylene]-5-(5-methyl-2-furyl)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/C24H26N4O4/c1-15-10-11-19(32-15)21-20(23(30)24(31 )27(21)13-12-26(3)4)22(29)18-14-25-28(16(18)2)17-8-6-5-7-9-17/h5-11,14,21,29H, 12-13H2,1-4H3/b22-20+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DVEHVEQATYNJMM-LSDHQDQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "434.19540532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(O1)C2C(=C(C3=C(N(N=C3)C4=CC=CC=C4)C)O)C(=O)C(=O)N 2CCN(C)C" }, { 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=C(O1)C2/C(=C(/C3=C(N(N=C3)C4=CC=CC=C4)C)\O)/C(=O)C( =O)N2CCN(C)C" }, { 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 { 918, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.19540532" } }, count { heavy-atom 32, 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 } } }