Mrv1652304062013372D          

 17 17  0  0  0  0            999 V2000
 2500.7671 2500.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0522 2500.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.3290 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6161 2500.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8932 2500.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1496 2500.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8932 2499.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0522 2501.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4799 2500.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1354 2499.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8503 2499.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1354 2500.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7486 2499.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0812 2499.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3361 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1611 2498.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4160 2499.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 10  1  6  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111851

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O4/c11-6(3-4-8(12)14)9(15)13-5-1-2-7(13)10(16)17/h6-7H,1-5,11H2,(H2,12,14)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
NJMYZEJORPYOTO-BQBZGAKWSA-N

> <FORMULA>
C10H17N3O4

> <MOLECULAR_WEIGHT>
243.263

> <EXACT_MASS>
243.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98697679436556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.2672639764437825

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2021174171752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5771586853475505

> <JCHEM_PKA_STRONGEST_BASIC>
8.218505255366392

> <JCHEM_POLAR_SURFACE_AREA>
126.72000000000001

> <JCHEM_REFRACTIVITY>
58.09640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111851

> <GENERIC_NAME>
Glutaminylproline

$$$$