Mrv1718012121821392D          

 34 34  0  0  0  0            999 V2000
   -1.1971    0.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -2.2166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -1.8282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.4807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0551    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762   -0.7588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9125    1.7149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    2.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.1538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
  9  5  2  0  0  0  0
 21 22  2  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  3  6  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 22 26  1  0  0  0  0
  5  4  1  0  0  0  0
 21 27  1  0  0  0  0
 10 12  1  0  0  0  0
 17 28  1  1  0  0  0
  5  6  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002821

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O.H3O4P.H2O/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;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1

> <INCHI_KEY>
GQPYTJVDPQTBQC-KLQYNRQASA-N

> <FORMULA>
C16H20F6N5O6P

> <MOLECULAR_WEIGHT>
523.329

> <EXACT_MASS>
523.10553936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0363346484385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 phosphoric acid hydrate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.257216275666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932056908966

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid sitagliptin hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002821

> <NAME>
Sitagliptin phosphate

> <DRUG_DRUGBANK_ID>
DB01261

> <DRUG_NAME>
Sitagliptin

> <CAS_NUMBER>
654671-77-9

> <UNII>
TS63EW8X6F

$$$$