Mrv1652306251723402D          

 19 17  0  0  0  0            999 V2000
   -4.2889    1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    1.3372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5745    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
 11 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002529

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1

> <INCHI_KEY>
SLPUVFBNQHVEEU-WCCKRBBISA-N

> <FORMULA>
C10H18N2O7

> <MOLECULAR_WEIGHT>
278.261

> <EXACT_MASS>
278.111400928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
12.144798868816071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diaminopentanoic acid; 2-oxopentanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.1092632996666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866108156790311

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.663960637840807

> <JCHEM_PKA_STRONGEST_BASIC>
-9.667717541536742

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
28.883000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ornithine oxoglutarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002529

> <NAME>
Ornithine oxoglurate

> <DRUG_DRUGBANK_ID>
DB00129

> <DRUG_NAME>
Ornithine

> <CAS_NUMBER>
5191-97-9

> <UNII>
4FEN49K96W

$$$$