Mrv1652309272007442D 23 25 0 0 0 0 999 V2000 9999.6270 9997.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0536 9998.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.769310002.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.1966 9999.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.196610001.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2022 9997.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.773310000.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.202310000.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4877 9999.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4877 9998.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2022 9998.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.483110001.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.768710001.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.054110001.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.054110000.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7686 9999.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.483110000.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.627910000.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9134 9999.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9134 9998.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6279 9998.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3424 9998.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3424 9999.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 7 1 0 0 0 0 11 6 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 13 3 1 0 0 0 0 12 5 1 0 0 0 0 17 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 1 21 2 0 0 0 0 23 15 1 0 0 0 0 22 2 1 0 0 0 0 19 8 2 0 0 0 0 11 20 2 0 0 0 0 M END > <DATABASE_ID> YMDB01754 > <DATABASE_NAME> YMDB > <SMILES> OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H > <INCHI_KEY> IKMDFBPHZNJCSN-UHFFFAOYSA-N > <FORMULA> C15H10O8 > <MOLECULAR_WEIGHT> 318.2351 > <EXACT_MASS> 318.037567296 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 33 > <JCHEM_AVERAGE_POLARIZABILITY> 29.468621048343266 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one > <ALOGPS_LOGP> 1.66 > <JCHEM_LOGP> 1.8527341423333332 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.717616180605627 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.37283944754045 > <JCHEM_PKA_STRONGEST_BASIC> -4.050760199655586 > <JCHEM_POLAR_SURFACE_AREA> 147.68 > <JCHEM_REFRACTIVITY> 78.8431 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.01e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> myricetin > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01754 > <GENERIC_NAME> Myricetin > <SYNONYMS> 3,3',4',5,5',7-Hexahydroxy-(8ci)- flavone; 3,3',4',5,5',7-Hexahydroxyflavone; 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one; 3,5,7,3',4',5'-Hexahydroxyflavone; Cannabiscetin; Myricetol $$$$