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>
FDB012724

> <DATABASE_NAME>
foodb

> <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

> <FOODB_ID>
FDB012724

> <GENERIC_NAME>
Myricetin

$$$$