PC-Compounds ::= { { id { id cid 3634961 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 18, 16, 51, 15, 22, 28, 19, 8, 9, 15, 10, 12, 13, 11, 14, 34, 10, 35, 36, 37, 38, 16, 19, 17, 39, 40, 18, 41, 42, 20, 21, 16, 43, 44, 45, 46, 22, 23, 47, 24, 48, 26, 25, 49, 25, 50, 29, 27, 52, 28, 30, 31, 53, 54, 55, 32, 56, 33, 57, 33, 58, 59 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 14, below 34, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 11723, 10, -3 }, { 5377, 10, -3 }, { 69938, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 79643, 10, -4 }, { 98959, 10, -4 }, { 77564, 10, -4 }, { 88779, 10, -4 }, { 89824, 10, -4 }, { 67619, 10, -4 }, { 107049, 10, -4 }, { 100005, 10, -4 }, { 84255, 10, -4 }, { 70983, 10, -4 }, { 63551, 10, -4 }, { 116185, 10, -4 }, { 10914, 10, -3 }, { 62619, 10, -4 }, { 81165, 10, -4 }, { 94037, 10, -4 }, { 52619, 10, -4 }, { 87856, 10, -4 }, { 100728, 10, -4 }, { 97638, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 104329, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75342, 10, -4 }, { 94964, 10, -4 }, { 90279, 10, -4 }, { 83639, 10, -4 }, { 88324, 10, -4 }, { 110516, 10, -4 }, { 10259, 10, -3 }, { 9382, 10, -3 }, { 98505, 10, -4 }, { 12237, 10, -3 }, { 117685, 10, -4 }, { 105673, 10, -4 }, { 1136, 10, -2 }, { 75101, 10, -4 }, { 95953, 10, -4 }, { 85941, 10, -4 }, { 106793, 10, -4 }, { 51854, 10, -4 }, { 48709, 10, -4 }, { 108937, 10, -4 }, { 108478, 10, -4 }, { 99722, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -29922, 10, -4 }, { -4095, 10, -4 }, { -18653, 10, -4 }, { 7732, 10, -4 }, { 2444, 10, -3 }, { -3707, 10, -4 }, { -21787, 10, -4 }, { 6074, 10, -4 }, { -7775, 10, -4 }, { -1772, 10, -3 }, { 7119, 10, -4 }, { -1591, 10, -3 }, { -31732, 10, -4 }, { 13506, 10, -4 }, { -8707, 10, -4 }, { -2016, 10, -4 }, { -19977, 10, -4 }, { -358, 10, -2 }, { 1578, 10, -3 }, { 23016, 10, -4 }, { 11426, 10, -4 }, { 1578, 10, -3 }, { 30448, 10, -4 }, { 18858, 10, -4 }, { 28368, 10, -4 }, { 23827, 10, -4 }, { 2078, 10, -3 }, { 1078, 10, -3 }, { 358, 10, -2 }, { 2578, 10, -3 }, { 578, 10, -3 }, { 2078, 10, -3 }, { 1078, 10, -3 }, { 11862, 10, -4 }, { -8207, 10, -4 }, { -1759, 10, -4 }, { -17288, 10, -4 }, { -23736, 10, -4 }, { -10769, 10, -4 }, { -11603, 10, -4 }, { -313, 10, -2 }, { -37748, 10, -4 }, { -20409, 10, -4 }, { -13961, 10, -4 }, { -4094, 10, -3 }, { -40107, 10, -4 }, { 24305, 10, -4 }, { 553, 10, -3 }, { 36344, 10, -4 }, { 17569, 10, -4 }, { -9992, 10, -4 }, { 2972, 10, -3 }, { 31651, 10, -4 }, { 40407, 10, -4 }, { 39948, 10, -4 }, { 3198, 10, -3 }, { -42, 10, -3 }, { 2388, 10, -3 }, { 768, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 14, 14, 20, 21, 22, 23, 24, 26, 27, 27, 28, 30, 31, 32 }, aid2 { 22, 28, 14, 20, 21, 23, 24, 26, 25, 25, 27, 28, 30, 31, 32, 33, 33 } } } } } }, 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 { 769, 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 '00000371E07B38000000000000000000000000000001220000003C60 8000000000004801F400001E00000800000C2CE198063206C30006408802A15210028208002420 000888014E0CC80E663A84B51F973928E4C61198A987BCCEF0EE40000000000800008000000000 100000000000000000'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 "3-(benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholinoethyl)- 2-(p-tolyl)-2H-pyrrol-5-one" }, { 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 "3-[2-benzofuranyl(oxo)methyl]-4-hydroxy-2-(4-methylphenyl) -1-[2-(4-morpholinyl)ethyl]-2H-pyrrol-5-one" }, { 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 "3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1 -(2-morpholin-4-ylethyl)-2H-pyrrol-5-one" }, { 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 "3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1 -(2-morpholin-4-ylethyl)-2H-pyrrol-5-one" }, { 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 "3-(1-benzofuran-2-ylcarbonyl)-2-(4-methylphenyl)-1-(2-morp holin-4-ylethyl)-4-oxidanyl-2H-pyrrol-5-one" }, { 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 "4-(benzofuran-2-carbonyl)-3-hydroxy-1-(2-morpholinoethyl)- 5-(p-tolyl)-3-pyrrolin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N2O5/c1-17-6-8-18(9-7-17)23-22(24(29)21-16- 19-4-2-3-5-20(19)33-21)25(30)26(31)28(23)11-10-27-12-14-32-15-13-27/h2-9,16,23 ,30H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "USLSRIOWUXHWCJ-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 { 38, 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 "446.18417193" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { 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(C=C1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)C4=CC5=CC=CC =C5O4" }, { 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(C=C1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)C4=CC5=CC=CC =C5O4" }, { 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 { 832, 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 "446.18417193" } }, count { heavy-atom 33, 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 } } }