Mrv1652307041922002D          

 16 17  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.916810001.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.109810001.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.697310001.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.249410000.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024028

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
ONPXCLZMBSJLSP-CSMHCCOUSA-N

> <FORMULA>
C10H16N2O4

> <MOLECULAR_WEIGHT>
228.245

> <EXACT_MASS>
228.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319425498540514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-3.980841221369723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826419781209651

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5386018000615693

> <JCHEM_PKA_STRONGEST_BASIC>
9.817399252166704

> <JCHEM_POLAR_SURFACE_AREA>
89.86999999999999

> <JCHEM_REFRACTIVITY>
54.36870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
proline-hydroxyproline

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024028

> <GENERIC_NAME>
Prolylhydroxyproline

$$$$