Mrv2304 04252416322D          

 36 37  0  0  1  0            999 V2000
   -3.9197    0.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822   -1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9330    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    2.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    2.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.2061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    0.5706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    2.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -1.4778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -2.3028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 28 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003499

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O.C4H4O4/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;5-3(6)1-2-4(7)8/h4,6,9H,1-3,5,7,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m1./s1

> <INCHI_KEY>
YRKLLQIZVVYDQY-OIJPFUDISA-N

> <FORMULA>
C20H19F6N5O5

> <MOLECULAR_WEIGHT>
523.392

> <EXACT_MASS>
523.12903771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8165240086264287

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4828840456301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; (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

> <JCHEM_LOGP>
1.257216275666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.664932711450613

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; sitagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003499

> <NAME>
Sitagliptin fumarate

> <DRUG_DRUGBANK_ID>
DB01261

> <DRUG_NAME>
Sitagliptin

> <CAS_NUMBER>
837430-24-7

$$$$