Mrv1652310211604532D          

 24 25  0  0  1  0            999 V2000
   -1.8768   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9429   -4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298   -5.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13087

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1

> <INCHI_KEY>
HZLAWYIBLZNRFZ-VXGBXAGGSA-N

> <FORMULA>
C16H24N2O6

> <MOLECULAR_WEIGHT>
340.376

> <EXACT_MASS>
340.163436501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8220263804739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-{6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.037052476666666806

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1001308007132975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.498082716863977

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7681208383602115

> <JCHEM_POLAR_SURFACE_AREA>
115.22000000000001

> <JCHEM_REFRACTIVITY>
82.71199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cphpc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13087

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Miridesap

> <SYNONYMS>
1,1'-hexanedioyldi-D-proline; CPHPC; Miridesap

$$$$