PC-Compounds ::= { { id { id cid 54679912 }, 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 }, element { 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, 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, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 12, 35, 11, 16, 24, 16, 7, 10, 11, 21, 25, 8, 9, 27, 12, 16, 13, 14, 15, 28, 29, 12, 17, 30, 18, 31, 20, 21, 19, 32, 19, 33, 22, 23, 34, 36, 37, 38, 39, 25, 40, 26, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 27, 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 }, conformers { { x { { 72852, 10, -4 }, { 51096, 10, -4 }, { 87006, 10, -4 }, { 81654, 10, -4 }, { 53884, 10, -4 }, { 2, 10, 0 }, { 61974, 10, -4 }, { 70064, 10, -4 }, { 61974, 10, -4 }, { 44374, 10, -4 }, { 56974, 10, -4 }, { 66974, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 36942, 10, -4 }, { 79575, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 61974, 10, -4 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 61974, 10, -4 }, { 3159, 10, -3 }, { 96517, 10, -4 }, { 22079, 10, -4 }, { 103948, 10, -4 }, { 5645, 10, -3 }, { 39488, 10, -4 }, { 47284, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 44918, 10, -4 }, { 7033, 10, -3 }, { 26142, 10, -4 }, { 55774, 10, -4 }, { 61974, 10, -4 }, { 68174, 10, -4 }, { 32879, 10, -4 }, { 93606, 10, -4 }, { 101403, 10, -4 }, { 17472, 10, -4 }, { 108097, 10, -4 }, { 108556, 10, -4 }, { 998, 10, -2 } }, y { { 28907, 10, -4 }, { 28907, 10, -4 }, { 14908, 10, -4 }, { -1565, 10, -4 }, { 11307, 10, -4 }, { 18509, 10, -4 }, { 5429, 10, -4 }, { 11307, 10, -4 }, { -4571, 10, -4 }, { 8216, 10, -4 }, { 20817, 10, -4 }, { 20817, 10, -4 }, { -9571, 10, -4 }, { -9571, 10, -4 }, { 14908, 10, -4 }, { 8216, 10, -4 }, { -19571, 10, -4 }, { -19571, 10, -4 }, { -24571, 10, -4 }, { 24689, 10, -4 }, { 11818, 10, -4 }, { -34571, 10, -4 }, { 3138, 10, -3 }, { 11818, 10, -4 }, { 2829, 10, -3 }, { 18509, 10, -4 }, { 2614, 10, -4 }, { 4399, 10, -4 }, { 2742, 10, -4 }, { -6471, 10, -4 }, { -6471, 10, -4 }, { -22671, 10, -4 }, { -22671, 10, -4 }, { 26605, 10, -4 }, { 34571, 10, -4 }, { 5753, 10, -4 }, { -34571, 10, -4 }, { -40771, 10, -4 }, { -34571, 10, -4 }, { 37445, 10, -4 }, { 6343, 10, -4 }, { 8, 10, -1 }, { 32439, 10, -4 }, { 13901, 10, -4 }, { 22657, 10, -4 }, { 23116, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 9, 9, 13, 14, 15, 15, 17, 18, 20, 23 }, aid2 { 21, 25, 9, 13, 14, 17, 18, 20, 21, 19, 19, 23, 25 } } } } } }, 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 { 566, 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 5 }, { 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 '00000371E07B38000000000000000000000000000001000000003C40 0000000000000001C000001E00000800000C2CE19A063E8893081600A80231F75C028280203122 2008D8217864D80A24FAC0F191863008668600D8E90798C8E08E40000000000000008000000000 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 "ethyl 4-hydroxy-5-oxo-2-(p-tolyl)-1-(3-pyridylmethyl)-2H-pyrrole-3-carboxylate" }, { 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 "4-hydroxy-2-(4-methylphenyl)-5-oxo-1-(3-pyridinylmethyl)-2 H-pyrrole-3-carboxylic acid ethyl ester" }, { 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 "ethyl 4-hydroxy-2-(4-methylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrole-3 -carboxylate" }, { 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 "ethyl 4-hydroxy-2-(4-methylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrole-3-carbox ylate" }, { 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 "ethyl 2-(4-methylphenyl)-4-oxidanyl-5-oxidanylidene-1-(pyridin-3-ylmethyl)-2H-pyrro le-3-carboxylate" }, { 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-hydroxy-5-keto-2-(p-tolyl)-1-(3-pyridylmethyl)-3-pyrroli ne-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20N2O4/c1-3-26-20(25)16-17(15-8-6-13(2)7-9-15 )22(19(24)18(16)23)12-14-5-4-10-21-11-14/h4-11,17,23H,3,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IUKMERJZCTUONG-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 { 27, 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 "352.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)C)CC3=CN=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)C)CC3=CN=CC=C3)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 { 797, 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 "352.14230712" } }, count { heavy-atom 26, 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 } } }