5289514
  -OEChem-10051720423D

 39 42  0     0  0  0  0  0  0999 V2000
   -3.7269   -3.8386   -0.4890 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    3.2512    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.1560   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -0.9029   -0.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.4836   -1.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.3273    1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.7467    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.5142    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.1500   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.7436    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.3603   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.7705    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -2.0380    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.7881   -2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.9513    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.3630   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    1.3973    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    0.0505    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    3.3979    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -0.9491    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -0.2704   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.2615    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.5829   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -2.5783   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.0885    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    0.6814    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -1.6073    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.8707    3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.1557    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -2.0152    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1528    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -2.9224    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.8048   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.8522   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -0.7197    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.4934   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.3711    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -3.0370    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8300   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 26  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$