1261
  Mrv1902 04251919462D          

 28 31  0  0  1  0            999 V2000
    3.2710    2.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    1.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    2.0338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -1.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -0.0856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089    1.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.4981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   -0.4981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957    1.1518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02431

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(F)=C(F)C=C1CC1CC(=O)N2CC3=NN=C(N3CC2N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F6N5O/c17-9-4-11(19)10(18)2-7(9)1-8-3-14(28)26-6-13-24-25-15(16(20,21)22)27(13)5-12(26)23-8/h2,4,8,12,23H,1,3,5-6H2

> <INCHI_KEY>
HQGOPQYWCCXSMH-UHFFFAOYSA-N

> <FORMULA>
C16H13F6N5O

> <MOLECULAR_WEIGHT>
405.304

> <EXACT_MASS>
405.102429037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.521210933278624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(trifluoromethyl)-11-[(2,4,5-trifluorophenyl)methyl]-1,4,5,7,10-pentaazatricyclo[7.4.0.0^{3,7}]trideca-3,5-dien-13-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8441497963333338

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.950977325938158

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
85.03779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02431

> <NAME>
Sitagliptin M2 and M5 Metabolites

$$$$