342
  Mrv0541 02231214362D          

 35 38  0  0  1  0            999 V2000
    3.4115    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00342

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Terfenadine

> <SYNONYMS>
Ternadin

> <BRANDS>
Aldaban; Allerplus; Cyater; Seldane; Teldane; Teldanex; Terdin; Terfex; Triludan

> <CHEMICAL_FORMULA>
C32H41NO2

> <MOLECULAR_WEIGHT>
471.6734

> <EXACT_MASS>
471.313729561

> <IUPAC_NAME>
1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
14.52

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.48

> <ALOGPS_LOGS>
-6

> <JCHEM_POLARIZABILITY>
56.45

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
146.27

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

$$$$