2765
  -OEChem-10051722053D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.1841   -0.5013   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    0.0487    1.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.7649   -0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.8356   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.3973    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    2.9801    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.4882   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6226   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.3449    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.8744    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -0.9081    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.3946   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -2.0177    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.7019    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.6334    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    0.0574   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    2.0805   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.8550    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.9812   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    3.9566   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    2.8126    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    1.1990    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -2.7683    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -1.0203    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -2.2999   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.6574    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -2.9943    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.7254    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.3269    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.5753   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.8586   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    0.2137    1.9407 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 32  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
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  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
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YAORIDZYZDUZCM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$