Mrv0541 02231219152D          

 21 23  0  0  1  0            999 V2000
   16.4326   -6.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3041   -7.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7739   -5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7182   -3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891   -4.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8616   -5.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1470   -6.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1470   -5.6619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8616   -6.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -6.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0610   -5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7182   -4.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5760   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5760   -6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4326   -5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0610   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4326   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   -5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7182   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12039

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-UKRRQHHQSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012453571243911075

> <JCHEM_AVERAGE_POLARIZABILITY>
28.133242403815718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2897193322428566

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12039

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epicatechin

$$$$