PC-Compound ::= { id { id cid 4482590 }, 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, 61, 62, 63, 64 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 15, 26, 14, 45, 12, 13, 34, 35, 34, 9, 13, 15, 15, 25, 10, 11, 37, 12, 14, 16, 17, 13, 18, 20, 38, 21, 39, 22, 23, 20, 21, 24, 40, 41, 28, 29, 27, 42, 31, 43, 44, 26, 32, 34, 30, 33, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 36, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 37, parity any, type tetrahedral }, planar { left 10, ltop 9, lbottom 12, right 14, rtop 2, rbottom 18, parity any, 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, 61, 62, 63, 64 }, conformers { { x { { 68085, 10, -4 }, { 40871, 10, -4 }, { 69406, 10, -4 }, { 83963, 10, -4 }, { 80129, 10, -4 }, { 63187, 10, -4 }, { 69018, 10, -4 }, { 82867, 10, -4 }, { 59236, 10, -4 }, { 58191, 10, -4 }, { 51805, 10, -4 }, { 67326, 10, -4 }, { 74018, 10, -4 }, { 49531, 10, -4 }, { 73085, 10, -4 }, { 53884, 10, -4 }, { 42294, 10, -4 }, { 49531, 10, -4 }, { 36942, 10, -4 }, { 46453, 10, -4 }, { 34863, 10, -4 }, { 40871, 10, -4 }, { 58191, 10, -4 }, { 29511, 10, -4 }, { 83912, 10, -4 }, { 74776, 10, -4 }, { 58191, 10, -4 }, { 40871, 10, -4 }, { 3221, 10, -3 }, { 49531, 10, -4 }, { 2, 10, 0 }, { 92572, 10, -4 }, { 66851, 10, -4 }, { 72697, 10, -4 }, { 7805, 10, -3 }, { 85481, 10, -4 }, { 61436, 10, -4 }, { 59781, 10, -4 }, { 41005, 10, -4 }, { 47742, 10, -4 }, { 28966, 10, -4 }, { 6356, 10, -3 }, { 34396, 10, -4 }, { 266, 10, -2 }, { 35501, 10, -4 }, { 35501, 10, -4 }, { 3531, 10, -3 }, { 26841, 10, -4 }, { 2911, 10, -3 }, { 49531, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 95672, 10, -4 }, { 97942, 10, -4 }, { 89472, 10, -4 }, { 63751, 10, -4 }, { 72221, 10, -4 }, { 69951, 10, -4 }, { 74764, 10, -4 }, { 72301, 10, -4 }, { 8963, 10, -3 }, { 90089, 10, -4 }, { 81333, 10, -4 } }, y { { 12222, 10, -4 }, { -17598, 10, -4 }, { -31447, 10, -4 }, { -1528, 10, -3 }, { 36126, 10, -4 }, { 32525, 10, -4 }, { -5574, 10, -4 }, { 564, 10, -3 }, { -7653, 10, -4 }, { -17598, 10, -4 }, { -962, 10, -4 }, { -21666, 10, -4 }, { -14234, 10, -4 }, { -22598, 10, -4 }, { 3561, 10, -4 }, { 8819, 10, -4 }, { -4052, 10, -4 }, { -32598, 10, -4 }, { 12421, 10, -4 }, { 15511, 10, -4 }, { 2639, 10, -4 }, { -37598, 10, -4 }, { -37598, 10, -4 }, { 19112, 10, -4 }, { 15586, 10, -4 }, { 19653, 10, -4 }, { -47598, 10, -4 }, { -47598, 10, -4 }, { -32598, 10, -4 }, { -52598, 10, -4 }, { 16022, 10, -4 }, { 20586, 10, -4 }, { -52598, 10, -4 }, { 29434, 10, -4 }, { 45907, 10, -4 }, { 52598, 10, -4 }, { 557, 10, -4 }, { 10735, 10, -4 }, { -10117, 10, -4 }, { 21575, 10, -4 }, { 723, 10, -4 }, { -34498, 10, -4 }, { 22929, 10, -4 }, { 24586, 10, -4 }, { -20699, 10, -4 }, { -50698, 10, -4 }, { -27229, 10, -4 }, { -29498, 10, -4 }, { -37968, 10, -4 }, { -58798, 10, -4 }, { 21918, 10, -4 }, { 14106, 10, -4 }, { 10125, 10, -4 }, { 15216, 10, -4 }, { 23686, 10, -4 }, { 25955, 10, -4 }, { -57968, 10, -4 }, { -55698, 10, -4 }, { -47229, 10, -4 }, { 51165, 10, -4 }, { 43585, 10, -4 }, { 47991, 10, -4 }, { 56747, 10, -4 }, { 57206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 10, 11, 11, 16, 17, 18, 18, 19, 19, 22, 23, 25, 27, 28 }, aid2 { 15, 26, 15, 25, 37, 14, 16, 17, 20, 21, 22, 23, 20, 21, 28, 27, 26, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 883, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3800400000000000000000000000000162C00000306000 00000000000001D000001E04000800000C2CE1DE06339993081608AC03A5F27C0082F0A9652838 099815B84CC888263AE0B9398671886EC703C8B9679CC8E08EC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethyl 2-[3-[(2,5-dimethylphenyl)-hydroxy-methylene]-2-(4-ethylphenyl)-4,5-dioxo-pyr rolidin-1-yl]-4-methyl-thiazole-5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphe nyl)-4,5-dioxo-1-pyrrolidinyl]-4-methyl-5-thiazolecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethyl 2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyr rolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethyl 2-[3-[(2,5-dimethylphenyl)-oxidanyl-methylidene]-2-(4-ethylphenyl)-4,5-bis(ox idanylidene)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3-[(2,5-dimethylphenyl)-hydroxy-methylene]-2-(4-ethylphen yl)-4,5-diketo-pyrrolidino]-4-methyl-thiazole-5-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C28H28N2O5S/c1-6-18-10-12-19(13-11-18)22-21(23(31)2 0-14-15(3)8-9-16(20)4)24(32)26(33)30(22)28-29-17(5)25(36-28)27(34)35-7-2/h8-14 ,22,31H,6-7H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DMEWTEDABRTGAX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 504171893, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C28H28N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50459732, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=CC=C(C=C1)C2C(=C(C3=C(C=CC(=C3)C)C)O)C(=O)C(=O)N2C4=NC( =C(S4)C(=O)OCC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=CC=C(C=C1)C2C(=C(C3=C(C=CC(=C3)C)C)O)C(=O)C(=O)N2C4=NC( =C(S4)C(=O)OCC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 504171893, 10, -6 } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } }