PC-Compound ::= { id { id cid 6317938 }, 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 }, element { o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 9, 10, 12, 16, 11, 20, 26, 20, 27, 29, 27, 9, 11, 14, 13, 11, 17, 13, 15, 30, 15, 31, 33, 19, 20, 32, 18, 34, 21, 22, 35, 36, 37, 24, 38, 25, 39, 24, 25, 27, 40, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 19, bottom 20, below 32, parity any, type tetrahedral }, planar { left 10, ltop 1, lbottom 11, right 17, rtop 18, rbottom 34, parity same, 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 }, conformers { { x { { 98744, 10, -4 }, { 63301, 10, -4 }, { 101851, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 14458, 10, -3 }, { 12958, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 10458, 10, -3 }, { 98744, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 11458, 10, -3 }, { 11958, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 11458, 10, -3 }, { 12958, 10, -3 }, { 12958, 10, -3 }, { 11958, 10, -3 }, { 13458, 10, -3 }, { 2866, 10, -3 }, { 13458, 10, -3 }, { 2, 10, 0 }, { 14958, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 11768, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 10838, 10, -3 }, { 13268, 10, -3 }, { 11648, 10, -3 }, { 14078, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 144211, 10, -4 }, { 15268, 10, -3 }, { 15495, 10, -3 } }, y { { 4827, 10, -4 }, { 2874, 10, -4 }, { 30427, 10, -4 }, { 7874, 10, -4 }, { -7126, 10, -4 }, { -21767, 10, -4 }, { -30427, 10, -4 }, { 17874, 10, -4 }, { 7874, 10, -4 }, { 12874, 10, -4 }, { 20922, 10, -4 }, { 7874, 10, -4 }, { 2874, 10, -4 }, { 22874, 10, -4 }, { 17874, 10, -4 }, { 7874, 10, -4 }, { 12874, 10, -4 }, { 4214, 10, -4 }, { 17874, 10, -4 }, { 2874, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { -13106, 10, -4 }, { -4446, 10, -4 }, { 2874, 10, -4 }, { -21767, 10, -4 }, { 7874, 10, -4 }, { -30427, 10, -4 }, { -3326, 10, -4 }, { 29074, 10, -4 }, { 1674, 10, -4 }, { 20974, 10, -4 }, { 18244, 10, -4 }, { 17874, 10, -4 }, { 24074, 10, -4 }, { 17874, 10, -4 }, { -4446, 10, -4 }, { 9583, 10, -4 }, { -18476, 10, -4 }, { -4446, 10, -4 }, { -1875, 10, -4 }, { -1875, 10, -4 }, { 13244, 10, -4 }, { 10974, 10, -4 }, { 2505, 10, -4 }, { -33527, 10, -4 }, { -35796, 10, -4 }, { -27327, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 12, 12, 14, 16, 18, 18, 21, 22, 23, 23 }, aid2 { 9, 14, 13, 13, 15, 15, 19, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 648, 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 7 }, { 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 8 }, { 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 '00000371E0783800000000000000000000000000000120000000306000 000000000048014000001A00000000000C14A09802320E800004008802A0D20802020800242000 0888014608C80D273684351E823960A5E0150AA98788ECBCCE6000000800080000C00000100010 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 "methyl 4-[(Z)-[6-(2-ethoxy-1-methyl-2-oxo-ethoxy)-3-oxo-benzofuran-2-ylidene]methyl] benzoate" }, { 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 "4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-2-benzofurany lidene]methyl]benzoic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl] benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 4-[(Z)-[6-(1-ethoxy-1-oxidanylidene-propan-2-yl)oxy-3-oxidanylidene-1-benzofu ran-2-ylidene]methyl]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(Z)-[6-(2-ethoxy-2-keto-1-methyl-ethoxy)-3-keto-coumaran- 2-ylidene]methyl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H20O7/c1-4-27-21(24)13(2)28-16-9-10-17-18(12-16) 29-19(20(17)23)11-14-5-7-15(8-6-14)22(25)26-3/h5-13H,4H2,1-3H3/b19-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YGOZFZNWYQVBBT-ODLFYWEKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 41, 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 { 396120903, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H20O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39639, 10, -2 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)C(=O)OC)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=C(C=C3)C(=O)OC)/ O2" }, { 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 { 881, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 396120903, 10, -6 } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }