PC-Compounds ::= { { id { id cid 12004437 }, 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 }, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 33, 33, 33 }, aid2 { 13, 16, 20, 32, 53, 32, 13, 14, 16, 10, 15, 18, 11, 16, 37, 20, 23, 43, 12, 17, 12, 13, 34, 20, 35, 36, 21, 22, 19, 38, 19, 39, 40, 24, 41, 25, 42, 27, 28, 26, 44, 26, 45, 32, 30, 46, 31, 47, 30, 31, 33, 48, 49, 50, 51, 52 }, order { double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 12, rtop 34, rbottom 10, 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 }, conformers { { x { { 43987, 10, -4 }, { 78419, 10, -4 }, { 80804, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61783, 10, -4 }, { 2866, 10, -3 }, { 63474, 10, -4 }, { 75451, 10, -4 }, { 3675, 10, -3 }, { 53692, 10, -4 }, { 46261, 10, -4 }, { 52647, 10, -4 }, { 63862, 10, -4 }, { 2866, 10, -3 }, { 68474, 10, -4 }, { 3366, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 73372, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 84962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 92393, 10, -4 }, { 87041, 10, -4 }, { 103983, 10, -4 }, { 101904, 10, -4 }, { 96552, 10, -4 }, { 2866, 10, -3 }, { 113494, 10, -4 }, { 4755, 10, -3 }, { 62999, 10, -4 }, { 57665, 10, -4 }, { 65996, 10, -4 }, { 37304, 10, -4 }, { 14674, 10, -4 }, { 20016, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 70844, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 91104, 10, -4 }, { 82434, 10, -4 }, { 106511, 10, -4 }, { 97841, 10, -4 }, { 11541, 10, -3 }, { 11939, 10, -3 }, { 111578, 10, -4 }, { 2, 10, 0 } }, y { { 18971, 10, -4 }, { 11652, 10, -4 }, { 24219, 10, -4 }, { -50453, 10, -4 }, { -50453, 10, -4 }, { 18038, 10, -4 }, { -5453, 10, -4 }, { 1947, 10, -4 }, { 40691, 10, -4 }, { 425, 10, -4 }, { 4026, 10, -4 }, { -2666, 10, -4 }, { 13971, 10, -4 }, { 2782, 10, -3 }, { -15453, 10, -4 }, { 10607, 10, -4 }, { 9935, 10, -4 }, { 425, 10, -4 }, { 9935, 10, -4 }, { 3091, 10, -3 }, { -20453, 10, -4 }, { -20453, 10, -4 }, { 43782, 10, -4 }, { -30453, 10, -4 }, { -30453, 10, -4 }, { -35453, 10, -4 }, { 3709, 10, -3 }, { 53563, 10, -4 }, { 49962, 10, -4 }, { 4018, 10, -3 }, { 56653, 10, -4 }, { -45453, 10, -4 }, { 53052, 10, -4 }, { -873, 10, -3 }, { 3396, 10, -3 }, { 28036, 10, -4 }, { -3717, 10, -4 }, { 14951, 10, -4 }, { -1491, 10, -4 }, { 14951, 10, -4 }, { -17353, 10, -4 }, { -17353, 10, -4 }, { 4484, 10, -3 }, { -33553, 10, -4 }, { -33553, 10, -4 }, { 31026, 10, -4 }, { 57712, 10, -4 }, { 36032, 10, -4 }, { 62718, 10, -4 }, { 47156, 10, -4 }, { 54968, 10, -4 }, { 58949, 10, -4 }, { -56653, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 15, 15, 17, 18, 21, 22, 23, 23, 24, 25, 27, 28, 29, 29 }, aid2 { 10, 18, 17, 21, 22, 19, 19, 24, 25, 27, 28, 26, 26, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 812, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB800000000000000000000000000000162C000003060 0000000000000001D000001E00100800000C08C19E043FC893CC1200A80335F75C008280203502 2008D821B86CD88866F2C095B19471086CD723C8D98798D9239E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[1-[2-(4-methylanilino)-2-oxo-ethyl]-2,5-dioxo-i midazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxo-4- imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-d ioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimi dazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[1-[2-[(4-methylphenyl)amino]-2-oxidanylidene-et hyl]-2,5-bis(oxidanylidene)imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(E)-[2,5-diketo-1-[2-keto-2-(p-toluidino)ethyl]imida zolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20N4O5/c1-15-4-8-17(9-5-15)25-21(29)14-28-22( 30)20(26-24(28)33)13-19-3-2-12-27(19)18-10-6-16(7-11-18)23(31)32/h2-13H,14H2,1 H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OXLRXBDZTZNDME-DEDYPNTBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.14336975" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O )O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C\C3=CC=CN3C4=CC=C(C=C4)C( =O)O)/NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.14336975" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }