Mrv0541 02231217582D          

 29 32  0  0  1  0            999 V2000
    1.6500    1.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    1.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7301    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7301   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.0964    0.0000 C   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
M  END
> <DATABASE_ID>
DB04861

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO4/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

> <INCHI_KEY>
KOHIRBRYDXPAMZ-UHFFFAOYSA-N

> <FORMULA>
C22H25F2NO4

> <MOLECULAR_WEIGHT>
405.435

> <EXACT_MASS>
405.175164703

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987478216803634

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98363446455407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.2084032136666663

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.124845260301207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.520145467804792

> <JCHEM_PKA_STRONGEST_BASIC>
8.896874562563115

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
103.31720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04861

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nebivolol

> <SYNONYMS>
Narbivolol; Nebivolol; Nebivololum

> <PRODUCTS>
Apo-nebivolol; Bystolic; Byvalson; Jamp Nebivolol; Nebivolol; Nebivolol Hydrochloride

> <INTERNATIONAL_BRANDS>
Lobivon; Nebicard; Nebilet; Nebilong; Nodon; Nubeta

> <SALTS>
Nebivolol hydrochloride

$$$$