Mrv1909 12102016582D          

 15 13  0  0  0  0            999 V2000
    0.9485    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2336    0.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003121

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4.H2O/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);1H2/t4-;/m0./s1

> <INCHI_KEY>
KLFWVRQACSYLOH-WCCKRBBISA-N

> <FORMULA>
C7H15N3O5

> <MOLECULAR_WEIGHT>
221.213

> <EXACT_MASS>
221.101170595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06701217009897424

> <JCHEM_AVERAGE_POLARIZABILITY>
19.170419015471445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
135.51

> <JCHEM_REFRACTIVITY>
45.91340000000001

> <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>
DBSALT003121

> <NAME>
Glycylglutamine monohydrate

> <DRUG_DRUGBANK_ID>
DB15990

> <DRUG_NAME>
Glycylglutamine

> <CAS_NUMBER>
172669-64-6

> <UNII>
668A00JUHO

$$$$