5171
  -OEChem-10051721223D

 38 41  0     0  0  0  0  0  0999 V2000
    5.6940    0.5769   -0.5522 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.4709    0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.6809    0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    3.6212    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.1372   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -0.8352   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    0.1803   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -1.1791    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -0.5748    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -2.7220    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.3464    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.8560    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -0.8501    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.4815   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.6078    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.5462    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.6720   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241    2.8552   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.9758    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -0.0641    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.1899   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.1141   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -1.8838   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.6305    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.3461   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.3488   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    1.0719   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.9793    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.2522    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -3.6201    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.9268   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.1532    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.6793    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.9041   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    3.3924   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    3.6088    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.1728    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.0509   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C1=C(N(CC2CC2)C=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

> <INCHI_KEY>
ROKOFZNQCIIJMI-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3

> <MOLECULAR_WEIGHT>
293.3381

> <EXACT_MASS>
293.132825732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01748700616179035

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69281125438259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.384360814666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.300871667625548

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
83.68889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$