Mrv2304 04252416292D          

 30 30  0  0  1  0            999 V2000
    0.0018    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    3.1278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -1.0653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3990   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    1.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    1.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    0.3811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.3596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -2.3028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -3.1278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003498

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.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.ClH.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;;/h4,6,9H,1-3,5,7,23H2;1H;1H2/t9-;;/m1../s1

> <INCHI_KEY>
YPULIQLVSSZRST-KLQYNRQASA-N

> <FORMULA>
C16H18ClF6N5O2

> <MOLECULAR_WEIGHT>
461.79

> <EXACT_MASS>
461.1053215

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <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>
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 hydrate hydrochloride

> <JCHEM_LOGP>
1.257216275666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sitagliptin hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003498

> <NAME>
Sitagliptin hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB01261

> <DRUG_NAME>
Sitagliptin

> <CAS_NUMBER>
862156-92-1

> <UNII>
6DH2XG35TG

$$$$