1261
  Mrv1902 04251919522D          

 31 33  0  0  1  0            999 V2000
    2.1483   -2.1642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -2.2252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -0.9991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314    1.6261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    1.6261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.0551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689   -1.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939   -0.5172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6564   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -1.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5439   -0.5172    0.0000 O   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  1  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
 11 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02432

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H15F6N5O3/c18-10-6-12(20)11(19)4-8(10)3-9(24-16(30)31)5-14(29)27-1-2-28-13(7-27)25-26-15(28)17(21,22)23/h4,6,9,24H,1-3,5,7H2,(H,30,31)/t9-/m1/s1

> <INCHI_KEY>
LOUOOLZWRNNEOY-SECBINFHSA-N

> <FORMULA>
C17H15F6N5O3

> <MOLECULAR_WEIGHT>
451.329

> <EXACT_MASS>
451.107908341

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83951712961631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.5494599586666669

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3927424985216765

> <JCHEM_PKA_STRONGEST_BASIC>
0.6642278950116126

> <JCHEM_POLAR_SURFACE_AREA>
100.35

> <JCHEM_REFRACTIVITY>
93.7929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-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>
DBMET02432

> <NAME>
Sitagliptin Unnamed Metabolite

$$$$