Mrv1652301121721412D          

 27 27  0  0  1  0            999 V2000
    1.6419    1.3494    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3094    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    0.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -0.5547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7347   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5532   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8387    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    1.0312    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002056

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;1-,2-/m11/s1

> <INCHI_KEY>
SVWHNLVZPGXBNS-MHDNXTQBSA-N

> <FORMULA>
C14H26BN3O9

> <MOLECULAR_WEIGHT>
391.18

> <EXACT_MASS>
391.176209

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
25.91153478208864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; [(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>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; dutogliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002056

> <NAME>
Dutogliptin Tartrate

> <DRUG_DRUGBANK_ID>
DB11723

> <DRUG_NAME>
Dutogliptin

> <CAS_NUMBER>
890402-81-0

> <UNII>
79QH89EV9M

$$$$