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Showing structure for #
Mrv1652309042000342D 16 16 0 0 0 0 999 V2000 9999.279610000.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5651 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.850610000.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5651 9999.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1362 9999.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.850610001.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2796 9998.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.140110000.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.8537 9999.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.140110001.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.709710000.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.995210000.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9952 9999.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7097 9998.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4242 9999.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.424210000.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 1 1 6 0 0 0 13 7 1 1 0 0 0 16 8 1 0 0 0 0 M END > <DATABASE_ID> YMDB00148 > <DATABASE_NAME> YMDB > <SMILES> O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 > <INCHI_KEY> WTFXTQVDAKGDEY-HTQZYQBOSA-N > <FORMULA> C10H10O6 > <MOLECULAR_WEIGHT> 226.1828 > <EXACT_MASS> 226.047738052 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 20.487779256263384 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid > <ALOGPS_LOGP> 0.52 > <JCHEM_LOGP> -0.12549059733333331 > <ALOGPS_LOGS> -1.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.206666263255496 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3942809060486976 > <JCHEM_PKA_STRONGEST_BASIC> -3.356475185932375 > <JCHEM_POLAR_SURFACE_AREA> 104.06 > <JCHEM_REFRACTIVITY> 54.310100000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.80e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> chorismic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xaccb7684>