PC-Compound ::= { id { id cid 4707787 }, 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 }, element { br, s, o, 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, 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, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 29, 17, 28, 13, 20, 15, 16, 22, 31, 35, 37, 35, 11, 15, 17, 17, 27, 12, 14, 38, 13, 16, 15, 19, 21, 18, 20, 23, 22, 39, 25, 24, 40, 26, 29, 41, 26, 42, 30, 43, 44, 28, 33, 35, 30, 45, 32, 46, 47, 34, 48, 49, 50, 51, 52, 36, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 14, below 38, 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, 60 }, conformers { { x { { 2, 10, 0 }, { 95138, 10, -4 }, { 55301, 10, -4 }, { 7653, 10, -3 }, { 55301, 10, -4 }, { 99207, 10, -4 }, { 111693, 10, -4 }, { 121874, 10, -4 }, { 7926, 10, -3 }, { 95138, 10, -4 }, { 73424, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 7653, 10, -3 }, { 73424, 10, -4 }, { 55301, 10, -4 }, { 8926, 10, -3 }, { 46641, 10, -4 }, { 86315, 10, -4 }, { 46641, 10, -4 }, { 69852, 10, -4 }, { 89422, 10, -4 }, { 37702, 10, -4 }, { 72958, 10, -4 }, { 37702, 10, -4 }, { 82744, 10, -4 }, { 104648, 10, -4 }, { 104648, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 102314, 10, -4 }, { 112099, 10, -4 }, { 112738, 10, -4 }, { 115205, 10, -4 }, { 112738, 10, -4 }, { 12499, 10, -3 }, { 119783, 10, -4 }, { 81821, 10, -4 }, { 90456, 10, -4 }, { 63785, 10, -4 }, { 37773, 10, -4 }, { 68818, 10, -4 }, { 37773, 10, -4 }, { 8467, 10, -3 }, { 23284, 10, -4 }, { 102108, 10, -4 }, { 96176, 10, -4 }, { 112304, 10, -4 }, { 118237, 10, -4 }, { 116383, 10, -4 }, { 117754, 10, -4 }, { 109094, 10, -4 }, { 115, 10, -1 }, { 109067, 10, -4 }, { 126269, 10, -4 }, { 131057, 10, -4 }, { 123712, 10, -4 }, { 116139, 10, -4 }, { 124799, 10, -4 }, { 123428, 10, -4 } }, y { { -3566, 10, -4 }, { -21898, 10, -4 }, { -23808, 10, -4 }, { -3136, 10, -3 }, { 6192, 10, -4 }, { 17374, 10, -4 }, { -34631, 10, -4 }, { -20619, 10, -4 }, { -13808, 10, -4 }, { -5718, 10, -4 }, { -5761, 10, -4 }, { -8808, 10, -4 }, { -18808, 10, -4 }, { 3745, 10, -4 }, { -21855, 10, -4 }, { -3808, 10, -4 }, { -13808, 10, -4 }, { -8808, 10, -4 }, { 5807, 10, -4 }, { -18808, 10, -4 }, { 11188, 10, -4 }, { 15312, 10, -4 }, { -3461, 10, -4 }, { 20693, 10, -4 }, { -24155, 10, -4 }, { 22755, 10, -4 }, { -8808, 10, -4 }, { -18808, 10, -4 }, { -86, 10, -2 }, { -19016, 10, -4 }, { 26879, 10, -4 }, { 28941, 10, -4 }, { -293, 10, -3 }, { 38447, 10, -4 }, { -24686, 10, -4 }, { 40509, 10, -4 }, { -40509, 10, -4 }, { -4442, 10, -4 }, { 1192, 10, -4 }, { 9909, 10, -4 }, { 2738, 10, -4 }, { 25307, 10, -4 }, { -30354, 10, -4 }, { 28648, 10, -4 }, { -22137, 10, -4 }, { 33076, 10, -4 }, { 27753, 10, -4 }, { 22745, 10, -4 }, { 28068, 10, -4 }, { -7946, 10, -4 }, { 714, 10, -4 }, { 2086, 10, -4 }, { 44643, 10, -4 }, { 3932, 10, -3 }, { 34442, 10, -4 }, { 41788, 10, -4 }, { 46576, 10, -4 }, { -45525, 10, -4 }, { -44153, 10, -4 }, { -35493, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 10, 10, 11, 12, 12, 14, 14, 16, 18, 18, 19, 20, 21, 22, 23, 24, 25, 27, 29 }, aid2 { 17, 28, 13, 20, 17, 27, 38, 13, 16, 19, 21, 18, 20, 23, 22, 25, 24, 26, 29, 26, 30, 28, 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 { 946, 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 8 }, { 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 0 }, { 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 8 }, { 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 '00000371E07B3800401000000000000000000000000162000000306080 00000000005881D000001E0440000001AC2CE1DE06339F93081408AC03A5F27C0282F8A965283C 0998157E4CE88E263EE4BD1F8739E8EEE713D8ABF7B8D8F38E0010011000080000002002200010 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 "methyl 2-[7-bromo-1-(3-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-meth yl-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-[7-bromo-1-(3-butoxyphenyl)-3,9-dioxo-1H-[1]benzopyrano[2, 3-c]pyrrol-2-yl]-4-methyl-5-thiazolecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "methyl 2-[7-bromo-1-(3-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-meth yl-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 "methyl 2-[7-bromanyl-1-(3-butoxyphenyl)-3,9-bis(oxidanylidene)-1H-chromeno[2,3-c]pyr rol-2-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-[7-bromo-1-(3-butoxyphenyl)-3,9-diketo-1H-chromeno[2,3-c]p yrrol-2-yl]-4-methyl-thiazole-5-carboxylic acid methyl 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/C27H23BrN2O6S/c1-4-5-11-35-17-8-6-7-15(12-17)21-20- 22(31)18-13-16(28)9-10-19(18)36-23(20)25(32)30(21)27-29-14(2)24(37-27)26(33)34 -3/h6-10,12-13,21H,4-5,11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CNXTWPGBAOHNNI-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 { 59, 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 { 58204602, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H23BrN2O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 58345032, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCOC1=CC=CC(=C1)C2C3=C(C(=O)N2C4=NC(=C(S4)C(=O)OC)C)OC5=C( C3=O)C=C(C=C5)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCOC1=CC=CC(=C1)C2C3=C(C(=O)N2C4=NC(=C(S4)C(=O)OC)C)OC5=C( C3=O)C=C(C=C5)Br" }, { 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 { 123, 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 { 58204602, 10, -5 } } }, count { heavy-atom 37, 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 } }