Mrv1909 03312117162D          

 27 30  0  0  1  0            999 V2000
    1.0064   -2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.5335   -1.1551    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
    1.8431   -1.6067    0.0000 C   0  0  1  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
   -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
    3.2240   -0.7036    0.0000 N   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
    1.0719   -1.3135    0.0000 N   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
   -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
    2.5589   -2.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 17 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 17  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  6  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 16 11  1  0  0  0  0
 13  8  1  0  0  0  0
 12  7  1  0  0  0  0
 18  9  3  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 14 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 14 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03322

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C#N)C(O)C(O)CN1C(=O)CNC12CC3([H])CC([H])(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O4/c18-6-12-15(23)13(21)8-20(12)14(22)7-19-16-2-10-1-11(3-16)5-17(24,4-10)9-16/h10-13,15,19,21,23-24H,1-5,7-9H2/t10?,11?,12-,13?,15?,16?,17?/m1/s1

> <INCHI_KEY>
NNMZJVJNEUWKRS-FORAJHBGSA-N

> <FORMULA>
C17H25N3O4

> <MOLECULAR_WEIGHT>
335.404

> <EXACT_MASS>
335.184506297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9908345945539262

> <JCHEM_AVERAGE_POLARIZABILITY>
35.135539359297056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3,4-dihydroxy-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.0553868276666662

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.37110435203834

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85505646391701

> <JCHEM_PKA_STRONGEST_BASIC>
9.033919040417254

> <JCHEM_POLAR_SURFACE_AREA>
116.82000000000001

> <JCHEM_REFRACTIVITY>
84.41409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)adamantan-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03322

> <NAME>
Vildagliptin M20.9 metabolite

$$$$