213041
  -OEChem-01051815273D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.5394   -0.7554   -1.1083 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.8088    0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -2.2615   -0.7803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    0.9629    0.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0254    1.2764   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.8285    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    2.1652    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.5749   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.3249    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -0.3489   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.3360   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    0.2296   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.2775    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2486   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -0.3900   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.6415    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.9664    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.9074   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    2.3477   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    1.8019    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.1376    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.0344    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    3.0878    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.4797   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.5083   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    3.2106   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.4310   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.4643    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -0.3820    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -1.2382   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -1.1219    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -2.5411    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  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 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CC2=CC=C(F)C=C2C1)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15FN2/c1-2-14(13-8-16-9-17-13)6-10-3-4-12(15)5-11(10)7-14/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)

> <INCHI_KEY>
KXSUAWAUCNFBQJ-UHFFFAOYSA-N

> <FORMULA>
C14H15FN2

> <MOLECULAR_WEIGHT>
230.286

> <EXACT_MASS>
230.121926654

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62697725576972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-ethyl-5-fluoro-2,3-dihydro-1H-inden-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.55645245

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.346763616891309

> <JCHEM_PKA_STRONGEST_BASIC>
6.566050690382232

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
65.4581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fipamezole

> <JCHEM_VEBER_RULE>
1

$$$$