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Showing structure for #
Mrv1652309042000362D 13 13 0 0 0 0 999 V2000 10000.1518 9999.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.8661 9999.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.151810000.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.1518 9999.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.2909 9999.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.7209 9997.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.2909 9998.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.7208 9999.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.0064 9999.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.0064 9998.6663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.7208 9998.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.4353 9998.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.4353 9999.4913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 4 1 1 0 0 0 9 5 1 6 0 0 0 11 6 2 0 0 0 0 10 7 1 1 0 0 0 M END > <DATABASE_ID> YMDB00100 > <DATABASE_NAME> YMDB > <SMILES> O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 > <INCHI_KEY> WVMWZWGZRAXUBK-SYTVJDICSA-N > <FORMULA> C7H10O6 > <MOLECULAR_WEIGHT> 190.1507 > <EXACT_MASS> 190.047738052 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.45823621642952 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid > <ALOGPS_LOGP> -2.05 > <JCHEM_LOGP> -2.0552498786666664 > <ALOGPS_LOGS> 0.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.359570129279923 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.304489138555496 > <JCHEM_PKA_STRONGEST_BASIC> -3.272742784069651 > <JCHEM_POLAR_SURFACE_AREA> 115.06000000000002 > <JCHEM_REFRACTIVITY> 38.6974 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.02e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-dehydroquinic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xa7c4bc18>