Mrv2304 10272315062D          

 28 29  0  0  1  0            999 V2000
   -3.1367    3.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -3.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -2.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7796   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -2.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -2.0649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8523   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8686   -0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003477

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.[H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2.ClH.2H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;;;/h10-15,23H,1-7,9,20H2;1H;2*1H2/t10?,11?,12-,13+,14+,15-,17?,18?;;;/m1.../s1

> <INCHI_KEY>
AJXATZPZZXZZRE-ZEGDOHPJSA-N

> <FORMULA>
C18H30ClN3O4

> <MOLECULAR_WEIGHT>
387.91

> <EXACT_MASS>
387.1924842

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000162941081369

> <JCHEM_AVERAGE_POLARIZABILITY>
33.973766234891734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile dihydrate hydrochloride

> <JCHEM_LOGP>
-0.07953443200000038

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216080723

> <JCHEM_PKA_STRONGEST_BASIC>
7.89817448939854

> <JCHEM_POLAR_SURFACE_AREA>
90.35000000000001

> <JCHEM_REFRACTIVITY>
83.99129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
saxagliptin dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003477

> <NAME>
Saxagliptin hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB06335

> <DRUG_NAME>
Saxagliptin

> <CAS_NUMBER>
1073057-20-1

> <UNII>
4N19ON48ZN

$$$$