Mrv1652309272007302D 21 23 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 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 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 1 19 2 0 0 0 0 21 13 1 0 0 0 0 20 2 1 0 0 0 0 17 6 2 0 0 0 0 9 18 2 0 0 0 0 M END > <DATABASE_ID> YMDB01722 > <DATABASE_NAME> YMDB > <SMILES> OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H > <INCHI_KEY> IYRMWMYZSQPJKC-UHFFFAOYSA-N > <FORMULA> C15H10O6 > <MOLECULAR_WEIGHT> 286.2363 > <EXACT_MASS> 286.047738052 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 27.594716193157314 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.99 > <JCHEM_LOGP> 2.4598647856666664 > <ALOGPS_LOGS> -3.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.855745021331886 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.3798758258778765 > <JCHEM_PKA_STRONGEST_BASIC> -3.9216266505038364 > <JCHEM_POLAR_SURFACE_AREA> 107.22000000000001 > <JCHEM_REFRACTIVITY> 74.8813 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.78e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> kaempferol > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01722 > <GENERIC_NAME> Kaempferol > <SYNONYMS> 3,4',5,7-Tetrahydroxyflavone; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 5,7,4'-Trihydroxyflavonol; C.I. 75640; indigo Yellow; Kaempherol; Kempferol; Nimbecetin; Pelargidenolon; Populnetin; Rhamnolutein; Rhamnolutin; Robigenin; Swartziol; Trifolitin $$$$