PC-Compound ::= { id { id cid 4706216 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 17, 12, 15, 18, 30, 8, 8, 9, 12, 14, 27, 10, 13, 31, 11, 15, 12, 19, 20, 18, 32, 33, 16, 17, 21, 22, 34, 35, 25, 36, 26, 37, 23, 38, 24, 39, 24, 28, 29, 27, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 31, 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 }, conformers { { x { { 55301, 10, -4 }, { 7653, 10, -3 }, { 55301, 10, -4 }, { 10426, 10, -3 }, { 95635, 10, -4 }, { 79172, 10, -4 }, { 7926, 10, -3 }, { 8585, 10, -3 }, { 73424, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 73424, 10, -4 }, { 7653, 10, -3 }, { 8926, 10, -3 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 9426, 10, -3 }, { 86315, 10, -4 }, { 69852, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 89422, 10, -4 }, { 72958, 10, -4 }, { 82744, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 10926, 10, -3 }, { 79549, 10, -4 }, { 95086, 10, -4 }, { 88183, 10, -4 }, { 88434, 10, -4 }, { 95336, 10, -4 }, { 90456, 10, -4 }, { 63785, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 95489, 10, -4 }, { 68818, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 10389, 10, -3 }, { 11236, 10, -3 }, { 114629, 10, -4 } }, y { { -27979, 10, -4 }, { -35532, 10, -4 }, { 2021, 10, -4 }, { -2664, 10, -3 }, { 30151, 10, -4 }, { 35532, 10, -4 }, { -17979, 10, -4 }, { 28089, 10, -4 }, { -9932, 10, -4 }, { -12979, 10, -4 }, { -22979, 10, -4 }, { -26027, 10, -4 }, { -427, 10, -4 }, { -17979, 10, -4 }, { -7979, 10, -4 }, { -12979, 10, -4 }, { -22979, 10, -4 }, { -2664, 10, -3 }, { 1635, 10, -4 }, { 7016, 10, -4 }, { -7633, 10, -4 }, { -28326, 10, -4 }, { -12771, 10, -4 }, { -23188, 10, -4 }, { 11141, 10, -4 }, { 16521, 10, -4 }, { 18584, 10, -4 }, { -7738, 10, -4 }, { -28221, 10, -4 }, { -353, 10, -2 }, { -897, 10, -3 }, { -15859, 10, -4 }, { -11873, 10, -4 }, { -2876, 10, -3 }, { -32745, 10, -4 }, { -2979, 10, -4 }, { 5738, 10, -4 }, { -1433, 10, -4 }, { -34526, 10, -4 }, { 12419, 10, -4 }, { 21136, 10, -4 }, { -238, 10, -3 }, { -4617, 10, -4 }, { -13095, 10, -4 }, { -22863, 10, -4 }, { -31342, 10, -4 }, { -33578, 10, -4 }, { -384, 10, -2 }, { -40669, 10, -4 }, { -322, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 10, 10, 13, 13, 15, 16, 16, 17, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 11, 17, 13, 11, 15, 19, 20, 16, 17, 21, 22, 25, 26, 23, 24, 24, 27, 27 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 751, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3800000000000000000000000000000100000000306080 000000000058814000001E00040000000C2CE1980632C6831044008902A5525302820800242200 2888014E6CCA0E263E84B59F873968E4E61198E98798D8F38EE800030000180000D00006000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-methoxyethyl)-6,7-dimethyl-1-(4-nitrophenyl)-1H-chromen o[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-methoxyethyl)-6,7-dimethyl-1-(4-nitrophenyl)-1H-[1]benz opyrano[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-methoxyethyl)-6,7-dimethyl-1-(4-nitrophenyl)-1H-chromen o[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-methoxyethyl)-6,7-dimethyl-1-(4-nitrophenyl)-1H-chromen o[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-methoxyethyl)-6,7-dimethyl-1-(4-nitrophenyl)-1H-chromen o[2,3-c]pyrrole-3,9-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H20N2O6/c1-12-10-16-17(11-13(12)2)30-21-18(20(16 )25)19(23(22(21)26)8-9-29-3)14-4-6-15(7-5-14)24(27)28/h4-7,10-11,19H,8-9H2,1-3 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DMIDDHIHKUAMLG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 408132136, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H20N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 408404, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC=C(C=C4)[N+](=O)[ O-])CCOC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC=C(C=C4)[N+](=O)[ O-])CCOC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 408132136, 10, -6 } } }, count { heavy-atom 30, 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 5 } }