Mrv1909 05201915152D          

 27 29  0  0  1  0            999 V2000
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   -3.4935   -1.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9225   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7639   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  7 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15333

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15333

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-1386

$$$$