23633673
  -OEChem-05201911153D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.4177   -0.6574    1.7207 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -3.3518    1.5442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    2.2810   -1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    2.6521    0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.0752   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    0.2917   -1.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -1.7997   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.5701   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.9770    0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9255   -1.4578   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.8049   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -2.6145    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.7294    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.2278   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.2183    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.3775   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.9316    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    3.9885    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    2.0381    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    2.3286   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -0.2870    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -0.7530   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.3717   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.1258    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.1350   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -2.4985    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -2.9963   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.4712   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433   -2.3571   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -0.9978   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -0.7565   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -3.7213   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -3.0874   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -2.3805   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -3.5009    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -2.0162    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.9685    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.0228   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.8026    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.9883   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    1.1864    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    2.6075    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    3.6090    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    4.2493    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    4.9096    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.9735    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.6720    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    2.3855   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -2.5318   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -4.0682   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC(=O)CN1C=NC2=C1C(F)=C(F)C=C2)C1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1

> <INCHI_KEY>
FPGNKXCEPARJDI-ZDUSSCGKSA-N

> <FORMULA>
C21H23F2N3O

> <MOLECULAR_WEIGHT>
371.432

> <EXACT_MASS>
371.180918699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55074796653133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluoro-1H-1,3-benzodiazol-1-yl)acetamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.349405110333334

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.387180563146186

> <JCHEM_PKA_STRONGEST_BASIC>
5.923073558605416

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
100.79880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 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

$$$$