797
  Mrv0541 02231215002D          

 12 13  0  0  0  0            999 V2000
    3.1651    1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00797

> <DATABASE_NAME>
drugbank

> <SMILES>
C(C1=NCCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

> <INCHI_KEY>
JIVZKJJQOZQXQB-UHFFFAOYSA-N

> <FORMULA>
C10H12N2

> <MOLECULAR_WEIGHT>
160.2157

> <EXACT_MASS>
160.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994349626004176

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93806079325163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2036401929999996

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.2476773435235

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
49.06930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00797

> <SECONDARY_ACCESSION_NUMBERS>
APRD00170

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Tolazoline

> <SYNONYMS>
2-Benzyl-2-imidazoline; 2-Benzyl-4,5-imidazoline; 2-Benzylimidazoline; 4,5-Dihydro-2-(phenylmethyl)-1H-imidazole; Benzazoline; Tolazolin; Tolazolina; Tolazoline; Tolazolinum

> <PRODUCTS>
Priscoline hydrochloride

> <INTERNATIONAL_BRANDS>
Divascol; Imidalin; Tolazine

> <SALTS>
Tolazoline hydrochloride

$$$$