NAR
  Mrv0541 02231216572D          

 21 23  0  0  0  0            999 V2000
   -1.7854    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3565    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 21  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03467

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

> <INCHI_KEY>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.2528

> <EXACT_MASS>
272.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12992285284559513

> <JCHEM_AVERAGE_POLARIZABILITY>
27.31257446768327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.835108050333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.199182290760165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856156114596552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950228081125502

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.28980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03467

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naringenin

$$$$