950
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    3.4115    3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    4.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    4.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00950

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <INCHI_KEY>
InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.417120065594055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
501.287908741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.9385009869991623

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
501.6564

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19564234596055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040438214053872

> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204

> <JCHEM_POLAR_SURFACE_AREA>
80.99999999999999

> <JCHEM_REFRACTIVITY>
147.98460000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00950

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fexofenadine

> <SYNONYMS>
Carboxyterfenadine; Terfenadine acid metabolite; Terfenadine carboxylate; Terfenadine-COOH

> <BRANDS>
Allegra; Fastofen; Fexidine; Telfast; Vifas

$$$$