Mrv1652304062013452D          

 15 15  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063909

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(NC(=O)C1CC(O)CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c11-3-6(8(14)15)10-7(13)5-1-4(12)2-9-5/h4-6,9,11-12H,1-3H2,(H,10,13)(H,14,15)

> <INCHI_KEY>
UVSBYUFDCGZIMR-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.829224658888073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-3.56

> <JCHEM_LOGP>
-5.300638281614294

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.574867553983417

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3438951848122587

> <JCHEM_PKA_STRONGEST_BASIC>
9.114886597696763

> <JCHEM_POLAR_SURFACE_AREA>
118.89000000000001

> <JCHEM_REFRACTIVITY>
48.2233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063909

> <GENERIC_NAME>
Hydroxyprolyl-Serine

$$$$