Mrv1652309272007452D 23 25 0 0 0 0 999 V2000 9999.6614 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0876 9998.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.805210002.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.232010001.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2367 9997.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.807810000.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.236710000.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5222 9999.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5221 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2366 9998.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.803210001.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088710001.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.088510000.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8030 9999.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.517710000.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.662310000.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9478 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6623 9998.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9998.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3768 9999.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.091710002.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 8 6 1 0 0 0 0 10 5 1 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 1 20 2 0 0 0 0 22 14 1 0 0 0 0 21 2 1 0 0 0 0 18 7 2 0 0 0 0 10 19 2 0 0 0 0 3 23 1 0 0 0 0 M END > <DATABASE_ID> YMDB01720 > <DATABASE_NAME> YMDB > <SMILES> COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 > <INCHI_KEY> IZQSVPBOUDKVDZ-UHFFFAOYSA-N > <FORMULA> C16H12O7 > <MOLECULAR_WEIGHT> 316.2623 > <EXACT_MASS> 316.058302738 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 30.57793899979265 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.96 > <JCHEM_LOGP> 2.30219352 > <ALOGPS_LOGS> -3.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.911190018691145 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.381413988597494 > <JCHEM_PKA_STRONGEST_BASIC> -3.954837655837035 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 81.34450000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.49e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> isorhamnetin > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01720 > <GENERIC_NAME> Isorhamnetin > <SYNONYMS> Isorhamnetol $$$$