Mrv1652312081619462D          

 30 32  0  0  1  0            999 V2000
   -3.5724   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.7211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  1  0  0  0
 12 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001027

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O[C@H](CNC[C@@H](O)[C@H]1CCC2=C(O1)C=CC(F)=C2)[C@@H]1CCC2=CC(F)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m1./s1

> <INCHI_KEY>
JWEXHQAEWHKGCW-VCVZPGOSSA-N

> <FORMULA>
C22H26ClF2NO4

> <MOLECULAR_WEIGHT>
441.9

> <EXACT_MASS>
441.1518423

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60688081521067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.2084032136666663

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.124845260301196

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.520145467804792

> <JCHEM_PKA_STRONGEST_BASIC>
8.896874562563115

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
103.3172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-nebivolol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001027

> <NAME>
Nebivolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB04861

> <DRUG_NAME>
Nebivolol

> <CAS_NUMBER>
152520-56-4

> <UNII>
JGS34J7L9I

$$$$