11243969
  Mrv0541 02241213002D          

 23 27  0  0  1  0            999 V2000
    3.0303    2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -0.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -1.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -0.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4987   -0.7033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8732   -1.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3230   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8197   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 21  2  0  0  0  0
 17  3  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 16  4  1  1  0  0  0
  5 23  3  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06335

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2/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/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

> <INCHI_KEY>
InChIKey=QGJUIPDUBHWZPV-SGTAVMJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21637212755824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25N3O2

> <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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.07953443200000038

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
315.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216079474

> <JCHEM_PKA_STRONGEST_BASIC>
7.8981657875150555

> <JCHEM_POLAR_SURFACE_AREA>
90.35

> <JCHEM_REFRACTIVITY>
83.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saxagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06335

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Saxagliptin

> <BRANDS>
Onglyza

> <SALTS>
Saxagliptin Hydrochloride 

$$$$