Mrv1909 12102016552D          

 14 13  0  0  0  0            999 V2000
    1.0709    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0709   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 10  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13 14  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15990

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

> <INCHI_KEY>
PNMUAGGSDZXTHX-BYPYZUCNSA-N

> <FORMULA>
C7H13N3O4

> <MOLECULAR_WEIGHT>
203.198

> <EXACT_MASS>
203.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0670121700989742

> <JCHEM_AVERAGE_POLARIZABILITY>
19.221137308209975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.35

> <JCHEM_LOGP>
-5.108983892176

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.526153450032684

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482776886796648

> <JCHEM_PKA_STRONGEST_BASIC>
8.139541739275442

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
45.913399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piprinhydrinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycylglutamine

> <SYNONYMS>
Gly-gln; Glycyl-glutamine; Glycyl-L-glutamine

> <SALTS>
Glycylglutamine monohydrate

$$$$