PC-Compound ::= { id { id cid 4471358 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, o, o, o, o, 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, 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, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 15, 20, 21, 30, 25, 27, 17, 22, 35, 21, 11, 11, 12, 15, 17, 15, 16, 37, 13, 14, 45, 16, 21, 18, 19, 23, 20, 22, 46, 24, 47, 26, 25, 48, 49, 50, 25, 51, 28, 52, 29, 53, 54, 32, 33, 31, 55, 56, 34, 57, 58, 36, 59, 60, 37, 61, 38, 62, 40, 41, 63, 64, 65, 66, 67, 68, 39, 39, 69, 70, 42, 71, 43, 72, 44, 73, 44, 74, 75 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 45, parity any, type tetrahedral }, planar { left 20, ltop 1, lbottom 17, right 26, rtop 28, rbottom 52, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 98744, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 11958, 10, -3 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 11458, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 10458, 10, -3 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 11458, 10, -3 }, { 71962, 10, -4 }, { 11958, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 11458, 10, -3 }, { 12958, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 11958, 10, -3 }, { 13458, 10, -3 }, { 12958, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 73261, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 66592, 10, -4 }, { 11768, 10, -3 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 10838, 10, -3 }, { 13268, 10, -3 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 14078, 10, -3 }, { 13268, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -26397, 10, -4 }, { -13349, 10, -4 }, { 31651, 10, -4 }, { -797, 10, -4 }, { 21651, 10, -4 }, { 1651, 10, -4 }, { -61651, 10, -4 }, { -5299, 10, -3 }, { -13349, 10, -4 }, { -28349, 10, -4 }, { -5299, 10, -3 }, { -8349, 10, -4 }, { -13349, 10, -4 }, { 1651, 10, -4 }, { -23349, 10, -4 }, { -23349, 10, -4 }, { -10302, 10, -4 }, { 6651, 10, -4 }, { 6651, 10, -4 }, { -18349, 10, -4 }, { -8349, 10, -4 }, { 16651, 10, -4 }, { -28349, 10, -4 }, { 16651, 10, -4 }, { 21651, 10, -4 }, { -18349, 10, -4 }, { 36651, 10, -4 }, { -2701, 10, -3 }, { 46651, 10, -4 }, { -8349, 10, -4 }, { 51651, 10, -4 }, { -3567, 10, -3 }, { -2701, 10, -3 }, { -13349, 10, -4 }, { 31651, 10, -4 }, { 61651, 10, -4 }, { -4433, 10, -3 }, { -3567, 10, -3 }, { -4433, 10, -3 }, { -8349, 10, -4 }, { -23349, 10, -4 }, { -13349, 10, -4 }, { -28349, 10, -4 }, { -23349, 10, -4 }, { -4099, 10, -4 }, { 3551, 10, -4 }, { 3551, 10, -4 }, { -2298, 10, -3 }, { -31449, 10, -4 }, { -33719, 10, -4 }, { 19751, 10, -4 }, { -1298, 10, -3 }, { 37727, 10, -4 }, { 30824, 10, -4 }, { 45574, 10, -4 }, { 52477, 10, -4 }, { -36, 10, -2 }, { -36, 10, -2 }, { 52727, 10, -4 }, { 45824, 10, -4 }, { -3567, 10, -3 }, { -2164, 10, -3 }, { 31651, 10, -4 }, { 37851, 10, -4 }, { 31651, 10, -4 }, { 61651, 10, -4 }, { 67851, 10, -4 }, { 61651, 10, -4 }, { -3567, 10, -3 }, { -497, 10, -2 }, { -2149, 10, -4 }, { -26449, 10, -4 }, { -10249, 10, -4 }, { -34549, 10, -4 }, { -26449, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 14, 14, 17, 18, 19, 20, 22, 24, 28, 28, 32, 33, 34, 34, 37, 38, 40, 41, 42, 43 }, aid2 { 15, 20, 15, 17, 45, 18, 19, 20, 22, 24, 26, 25, 25, 32, 33, 37, 38, 40, 41, 39, 39, 42, 43, 44, 44 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 116, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07F38004000000000000000000000000001600000003060C1 000000000040015000001E04040000000C2CE1D80633CE83104408A90225D27F00821801602210 2988010EECCA0D263A84B99B86382AE6C6118AE9C7B8D8B38E2000014000004000400002800000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "benzyl 5-(4-butoxy-3-methoxy-phenyl)-7-methyl-2-[(3-nitrophenyl)methylene]-3-oxo-5H- thiazolo[3,2-a]pyrimidine-6-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)meth ylidene]-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid (phenylmethyl) ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "benzyl 5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H -[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(phenylmethyl) 5-(4-butoxy-3-methoxy-phenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxida nylidene-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-(4-butoxy-3-methoxy-phenyl)-3-keto-7-methyl-2-(3-nitrobenz ylidene)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid benzyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C33H31N3O7S/c1-4-5-16-42-26-15-14-24(19-27(26)41-3) 30-29(32(38)43-20-22-10-7-6-8-11-22)21(2)34-33-35(30)31(37)28(44-33)18-23-12-9 -13-25(17-23)36(39)40/h6-15,17-19,30H,4-5,16,20H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "BKLVQAYCSXFOST-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 613188271, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C33H31N3O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 61368014, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC(=CC=C4)[N+](= O)[O-])S3)C)C(=O)OCC5=CC=CC=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC(=CC=C4)[N+](= O)[O-])S3)C)C(=O)OCC5=CC=CC=C5)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 613188271, 10, -6 } } }, count { heavy-atom 44, 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 1 } }