35775
  -OEChem-03032023503D

 36 38  0     0  0  0  0  0  0999 V2000
    1.4855   -1.1786   -1.9714 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.9699   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -0.6522   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.7360   -0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    2.6789   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -1.6557    1.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.4587   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.5726    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.5242    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.9695    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -1.8817    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.8228    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.3461    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.5721   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    2.2155   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.6880    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.6873   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.1636    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.5177   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.3332    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.0076   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -1.0509    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.7748    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -0.1009   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.5805   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -0.0925   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.9563   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    1.8472    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    3.3095   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4471    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    2.4781   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    3.7734    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.4131    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.7832   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.7262    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.1234   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11555

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3

> <INCHI_KEY>
GDSCFOSHSOWNDL-UHFFFAOYSA-N

> <FORMULA>
C15H15FN4O

> <MOLECULAR_WEIGHT>
286.31

> <EXACT_MASS>
286.122989282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3920749768049097e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90251093492933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-fluorophenyl)-1,3,8-trimethyl-1H,6H,7H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.263265062666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3798035965937605

> <JCHEM_POLAR_SURFACE_AREA>
50.49

> <JCHEM_REFRACTIVITY>
87.97170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$