Mrv1652309272007442D 22 24 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 10001.805210002.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.232110001.4279 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 10002.517710001.0171 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 10001.088610000.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8031 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 9999.662310000.1884 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 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 M END > <DATABASE_ID> YMDB01777 > <DATABASE_NAME> YMDB > <SMILES> OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H > <INCHI_KEY> REFJWTPEDVJJIY-UHFFFAOYSA-N > <FORMULA> C15H10O7 > <MOLECULAR_WEIGHT> 302.2357 > <EXACT_MASS> 302.042652674 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 32 > <JCHEM_AVERAGE_POLARIZABILITY> 28.535207697849263 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one > <ALOGPS_LOGP> 1.81 > <JCHEM_LOGP> 2.156299464 > <ALOGPS_LOGS> -3.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.848394398897066 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.379031589669055 > <JCHEM_PKA_STRONGEST_BASIC> -3.98964468301513 > <JCHEM_POLAR_SURFACE_AREA> 127.45000000000002 > <JCHEM_REFRACTIVITY> 76.8622 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.61e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> quercetin > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01777 > <GENERIC_NAME> Quercetin > <SYNONYMS> Quercetol $$$$