Mrv1909 12152018132D          

 27 29  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3631   -3.2361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.2742    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB16134

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)C(=O)N1C[C@@H](F)C[C@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1

> <INCHI_KEY>
URRAHSMDPCMOTH-LNLFQRSKSA-N

> <FORMULA>
C20H18F3N3O

> <MOLECULAR_WEIGHT>
373.379

> <EXACT_MASS>
373.140196701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9034733779324486

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92441423467804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.399285332666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688180338749888

> <JCHEM_PKA_STRONGEST_BASIC>
7.971268251600261

> <JCHEM_POLAR_SURFACE_AREA>
70.12

> <JCHEM_REFRACTIVITY>
93.7073

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16134

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Denagliptin

> <SYNONYMS>
Denagliptin

$$$$