TZY
  Mrv0541 02231217552D          

 24 27  0  0  0  0            999 V2000
   -0.1435    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -3.0780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.7630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04797

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3

> <INCHI_KEY>
OVCXRBARSPBVMC-UHFFFAOYSA-N

> <FORMULA>
C18H15FN4O

> <MOLECULAR_WEIGHT>
322.3363

> <EXACT_MASS>
322.122989327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.2915486579364615e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37673744315505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.850580114333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.538359036897671

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
90.49839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triazolopyridine

$$$$