Mrv1572010191514032D          

 17 19  0  0  0  0            999 V2000
    0.2955    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -0.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09202

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1CCN=C1COC1=CC=CC=C1C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)

> <INCHI_KEY>
YAORIDZYZDUZCM-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O

> <MOLECULAR_WEIGHT>
216.284

> <EXACT_MASS>
216.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.206769025114745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.6674871943333336

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258458048758246

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
62.69810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cirazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cirazoline

> <SYNONYMS>
Cirazoline

$$$$