Mrv1652304062014092D          

 15 15  0  0  0  0            999 V2000
    3.2755    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -2.4486    0.0000 O   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
    1.0458   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.7986    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064043

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(NC(=O)C1CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)

> <INCHI_KEY>
GVUVRRPYYDHHGK-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.2343

> <EXACT_MASS>
216.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39953730741772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[(pyrrolidin-2-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-3.736167370547719

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.758834617489523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5773988532435177

> <JCHEM_PKA_STRONGEST_BASIC>
9.803174926895377

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
51.324200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(pyrrolidin-2-ylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064043

> <GENERIC_NAME>
Prolyl-Threonine

$$$$