Mrv1572001261618272D          

 17 18  0  0  0  0            999 V2000
    2.4835    0.4570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001642

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1(CC2=C(C1)C=CC=C2)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2.ClH/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14;/h3-6,9-10H,2,7-8H2,1H3,(H,15,16);1H

> <INCHI_KEY>
PCCVCJAQMHDWJY-UHFFFAOYSA-N

> <FORMULA>
C14H17ClN2

> <MOLECULAR_WEIGHT>
248.75

> <EXACT_MASS>
248.1080263

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.31471039597908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.947901311666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.325187524123049

> <JCHEM_PKA_STRONGEST_BASIC>
7.197165639932432

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
65.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atipamezole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001642

> <NAME>
Atipamezole hydrochloride

> <DRUG_DRUGBANK_ID>
DB11481

> <DRUG_NAME>
Atipamezole

> <CAS_NUMBER>
104075-48-1

> <UNII>
2W4279571X

$$$$