Mrv1652304062013442D          

 18 18  0  0  0  0            999 V2000
   -0.8112    0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    3.6861    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
  5  6  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6  2  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063901

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18)

> <INCHI_KEY>
ZVPLGKIMIRTBMQ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O6

> <MOLECULAR_WEIGHT>
260.246

> <EXACT_MASS>
260.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.504095643481055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-4.947623914150148

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.956594768600261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.167573457756259

> <JCHEM_PKA_STRONGEST_BASIC>
9.115776285634357

> <JCHEM_POLAR_SURFACE_AREA>
135.95999999999998

> <JCHEM_REFRACTIVITY>
57.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063901

> <GENERIC_NAME>
Hydroxyprolyl-Glutamate

$$$$