Mrv1572004221604422D          

 16 17  0  0  0  0            999 V2000
   -1.6671    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001254

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CN=C(N1)C1CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H

> <INCHI_KEY>
BJORNXNYWNIWEY-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2

> <MOLECULAR_WEIGHT>
236.74

> <EXACT_MASS>
236.1080263

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.012403564339508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.2408906230000003

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.166670151811907

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
61.48380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
visine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001254

> <NAME>
Tetrahydrozoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB06764

> <DRUG_NAME>
Tetryzoline

> <CAS_NUMBER>
522-48-5

> <UNII>
0YZT43HS7D

$$$$