Mrv1652310201622422D          

 17 18  0  0  1  0            999 V2000
   -0.2792   -2.0451    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3883   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -3.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -3.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -3.9492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6558   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -4.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11723

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)[C@@H]1CCCN1C(=O)CN[C@@H]1CCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20BN3O3/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17/h8-9,12-13,16-17H,1-7H2/t8-,9+/m1/s1

> <INCHI_KEY>
DVJAMEIQRSHVKC-BDAKNGLRSA-N

> <FORMULA>
C10H20BN3O3

> <MOLECULAR_WEIGHT>
241.1

> <EXACT_MASS>
241.159772

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.937861532177195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-1-(2-{[(3R)-pyrrolidin-3-yl]amino}acetyl)pyrrolidin-2-yl]boronic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-2.3661843029653715

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.052793610518144

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.625270915709766

> <JCHEM_PKA_STRONGEST_BASIC>
10.101888197035462

> <JCHEM_POLAR_SURFACE_AREA>
84.83000000000001

> <JCHEM_REFRACTIVITY>
58.9135

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dutogliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11723

> <SECONDARY_ACCESSION_NUMBERS>
DB05065

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dutogliptin

> <SYNONYMS>
Dutogliptin

> <SALTS>
Dutogliptin Tartrate

$$$$