135565554
  -OEChem-05201910263D

 37 41  0     1  0  0  0  0  0999 V2000
    4.4728    2.3133   -0.2331 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -2.5142   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.5675    0.0681 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3535    1.9308    0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.6922    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -2.8377   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.7750    0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3590    1.6722   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    0.8185    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.5911   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    0.8653   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.7151    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -0.2846    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.1149    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.6013    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.1478    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    1.5449    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.5353   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    2.3125    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -2.0058   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.2268   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.6228   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    2.6495   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    1.8538   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.0688   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.1409   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.0645   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    1.1286   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -2.6532    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.7796    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    1.0090    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    2.1495    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.4674    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    2.8875    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3961    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.2561   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -3.8273   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CCCN1CC1=NNC(=O)C3=C4C(NC2=C14)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1

> <INCHI_KEY>
DENYZIUJOTUUNY-MRXNPFEDSA-N

> <FORMULA>
C16H15FN4O

> <MOLECULAR_WEIGHT>
298.321

> <EXACT_MASS>
298.122989282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.888837985285818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.3853661493333331

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784568669177187

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.282126054200694

> <JCHEM_PKA_STRONGEST_BASIC>
5.615115865598732

> <JCHEM_POLAR_SURFACE_AREA>
60.49

> <JCHEM_REFRACTIVITY>
81.0097

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$