44139752
  -OEChem-10051722353D

 27 29  0     1  0  0  0  0  0999 V2000
    0.9000    2.5637    0.7877 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    0.1547    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.9527    1.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412   -1.1948    0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.0112   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7773    0.9426   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.3052   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.5548   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.5301   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.0832    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -1.2532    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    1.3472    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.7346   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.8994    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.1822   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.3652   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.8229    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    2.0248    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.9262   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.8358   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.1538   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.0934   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.3783    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -1.9428    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -1.3935   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.5480    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -2.1706   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(C=CC(=C1)C#N)[C@H]1CCC2=CN=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1

> <INCHI_KEY>
USUZGMWDZDXMDG-CYBMUJFWSA-N

> <FORMULA>
C13H10FN3

> <MOLECULAR_WEIGHT>
227.242

> <EXACT_MASS>
227.085875497

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.532717197444697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(5R)-5H,6H,7H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1100410056666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.147826327500573

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
62.07240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(5R)-5H,6H,7H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$