Mrv0541 02231220302D          

 21 23  0  0  1  0            999 V2000
   14.6152  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0277  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0277  -13.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526  -13.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0901  -13.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403  -14.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153  -14.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -13.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528  -13.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3777  -13.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902  -13.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3777  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403  -11.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -15.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -12.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651  -11.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 15  1  1  1  0  0  0
 21  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00253

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C(=O)C[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

> <INCHI_KEY>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.2522

> <EXACT_MASS>
288.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13515559521042544

> <JCHEM_AVERAGE_POLARIZABILITY>
27.326042752894896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.5315427286666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.053713381710805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.847641383059947

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950235552435861

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.27069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00253

> <NAME>
eriodictyol

> <UNII>
Q520486B8Y

$$$$