12106168
  -OEChem-10051721093D

 28 30  0     0  0  0  0  0  0999 V2000
    4.5734    1.7390    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -2.8381   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -3.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    2.7397   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -1.4758    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.1733    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.6437   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    0.1514    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.2414    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.2409   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.8003    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.8002   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.5636    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.5639   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.9663   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    2.0807    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    2.0805   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.4179   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.6395   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.5460    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -0.5453   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.3307    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.3304   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.8774    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.8778   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    2.6276    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.6273   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

> <INCHI_KEY>
BILJSHVAAVZERY-UHFFFAOYSA-N

> <FORMULA>
C14H10FN3

> <MOLECULAR_WEIGHT>
239.2477

> <EXACT_MASS>
239.08587554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0019183877881377997

> <JCHEM_AVERAGE_POLARIZABILITY>
23.520244155568648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8827603669999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.9566366304874

> <JCHEM_PKA_STRONGEST_BASIC>
4.2874400665339465

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
67.70530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$