1261
  Mrv0541 02231215212D          

 28 30  0  0  1  0            999 V2000
   10.6161    1.5194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476    2.0320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 18 11  1  6  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01261

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

> <INCHI_KEY>
InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66431315300208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
407.118079357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15F6N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.257216275666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
407.3136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932056922965

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sitagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01261

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sitagliptin

> <BRANDS>
Januvia

$$$$