Mrv1652309201717102D          

 34 37  0  0  0  0            999 V2000
    2.4434   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -0.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  9  1  1  0  0  0  0
 10 15  2  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25  4  2  0  0  0  0
 26  6  1  0  0  0  0
 27  6  1  0  0  0  0
 28  5  2  0  0  0  0
 29 30  1  0  0  0  0
 30 18  1  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
  4  5  1  0  0  0  0
  8 16  1  0  0  0  0
 32 33  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11591

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

> <INCHI_KEY>
ACCMWZWAEFYUGZ-UHFFFAOYSA-N

> <FORMULA>
C28H37N3O3

> <MOLECULAR_WEIGHT>
463.622

> <EXACT_MASS>
463.283492063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95719709282476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{4-[1-(2-ethoxyethyl)-1H-1,3-benzodiazol-2-yl]piperidin-1-yl}ethyl)phenyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.409230745583987

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.055475334785051

> <JCHEM_PKA_STRONGEST_BASIC>
9.434285639876666

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
135.57500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bilastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11591

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bilastine

> <SYNONYMS>
Bilastina; Bilastine

> <PRODUCTS>
Blexten

> <INTERNATIONAL_BRANDS>
Bilaxten

$$$$