Mrv1909 08151923002D          

 30 33  0  0  1  0            999 V2000
    1.6498    1.3708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    1.3708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02738

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CNCC(O)C1CC(O)C2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO5/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2

> <INCHI_KEY>
SHOYFMMYOPYJML-UHFFFAOYSA-N

> <FORMULA>
C22H25F2NO5

> <MOLECULAR_WEIGHT>
421.441

> <EXACT_MASS>
421.170079235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.776139208117804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.9047981406666668

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.884780237895768

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.39640778760375

> <JCHEM_PKA_STRONGEST_BASIC>
8.896795800469913

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
104.78910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02738

> <NAME>
4-hydroxy Nebivolol

$$$$