Mrv1572001261618252D          

 16 18  0  0  0  0            999 V2000
   -2.1037    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.9075    0.0000 N   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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 10  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11481

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(CC2=CC=CC=C2C1)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2/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)

> <INCHI_KEY>
HSWPZIDYAHLZDD-UHFFFAOYSA-N

> <FORMULA>
C14H16N2

> <MOLECULAR_WEIGHT>
212.296

> <EXACT_MASS>
212.131348523

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.321288910454

> <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

> <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>
13.325187524123042

> <JCHEM_PKA_STRONGEST_BASIC>
7.197165639932432

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
65.49119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atipamezole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11481

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Atipamezole

> <SYNONYMS>
Atipamezole

> <SALTS>
Atipamezole hydrochloride

$$$$