Mrv1909 03312117192D          

 24 26  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
    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  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
   -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
    1.0719   -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
    2.5335   -1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -2.0169    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
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 16  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 15 10  1  0  0  0  0
 12  8  1  0  0  0  0
 11  7  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03323

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O4/c19-13(17-3-1-2-14(20)21)9-18-15-5-11-4-12(6-15)8-16(22,7-11)10-15/h11-12,18,22H,1-10H2,(H,17,19)(H,20,21)

> <INCHI_KEY>
SMDFRANRGBHPJG-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O4

> <MOLECULAR_WEIGHT>
310.394

> <EXACT_MASS>
310.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008887805004886788

> <JCHEM_AVERAGE_POLARIZABILITY>
33.682650685326706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(3-hydroxyadamantan-1-yl)amino]acetamido}butanoic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-3.064381367356196

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.651309470753676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7839411399063616

> <JCHEM_PKA_STRONGEST_BASIC>
8.991290745807333

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
80.29119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-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>
DBMET03323

> <NAME>
Vildagliptin M21.6 metabolite

> <UNII>
LF6DL44ERH

$$$$