Mrv0541 02231218002D          

 27 29  0  0  1  0            999 V2000
    4.5080   -4.8717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04890

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)

> <INCHI_KEY>
YWGDOWXRIALTES-UHFFFAOYSA-N

> <FORMULA>
C21H25ClN2O3

> <MOLECULAR_WEIGHT>
388.888

> <EXACT_MASS>
388.155370383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016558066558025834

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18390586924668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
0.5525555341959515

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101605229301741

> <JCHEM_PKA_STRONGEST_BASIC>
9.390604878985322

> <JCHEM_POLAR_SURFACE_AREA>
62.660000000000004

> <JCHEM_REFRACTIVITY>
105.09880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04890

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bepotastine

> <SYNONYMS>
bepotastina; Bepotastine

> <PRODUCTS>
Bepotastine Besilate; Bepotastine Besilate Ophthalmic Solution 1.5%; Bepreve

> <SALTS>
Bepotastine besilate

$$$$