Mrv1652301121721402D          

 27 29  0  0  1  0            999 V2000
   -3.7647    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6213    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -1.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -3.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -3.3793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002015

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC1=CC=C(C=C1)C1=CN=CC(CNC[C@H]2CCC3=CC=CC=C3O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN2O.ClH/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21;/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2;1H/t21-;/m1./s1

> <INCHI_KEY>
QDLVYMYXOLGZOD-ZMBIFBSDSA-N

> <FORMULA>
C22H22ClFN2O

> <MOLECULAR_WEIGHT>
384.88

> <EXACT_MASS>
384.1404692

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19392462845487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine hydrochloride

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.2921233653333335

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861549743635274

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
100.63470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarizotan hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002015

> <NAME>
Sarizotan hydrochloride

> <DRUG_DRUGBANK_ID>
DB06454

> <DRUG_NAME>
Sarizotan

> <CAS_NUMBER>
195068-07-6

> <UNII>
5P71E6YO9H

$$$$