Mrv1909 03312116272D          

 18 20  0  0  1  0            999 V2000
   -2.8758   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 11  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 10  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
  6 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03320

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CC3([H])CC(O)(C1)CC(C2)(C3)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c14-10(15)6-13-11-2-8-1-9(3-11)5-12(16,4-8)7-11/h8-9,13,16H,1-7H2,(H,14,15)

> <INCHI_KEY>
FSZTVAMKEHAGGP-UHFFFAOYSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.288

> <EXACT_MASS>
225.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003314141987010517

> <JCHEM_AVERAGE_POLARIZABILITY>
23.938281832316044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxyadamantan-1-yl)amino]acetic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.4829246836073495

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.705314293088751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9770131167059721

> <JCHEM_PKA_STRONGEST_BASIC>
10.467252070689625

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
58.0333

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vildagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03320

> <NAME>
Vildagliptin M15.3 metabolite

> <UNII>
3JZB9AHA39

$$$$