Mrv1909 11291917482D          

 18 16  0  0  0  0            999 V2000
    2.3710    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -0.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6438   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -0.2171    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7952   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -1.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -0.1868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  2   9   1  18  -1
M  END
> <DATABASE_ID>
DBSALT002898

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC[NH3+])C(O)=O.N[C@@H](CC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2.C4H7NO4/c6-3-1-2-4(7)5(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,6-7H2,(H,8,9);2H,1,5H2,(H,6,7)(H,8,9)/t4-;2-/m00/s1

> <INCHI_KEY>
IXUZXIMQZIMPSQ-ZBRNBAAYSA-N

> <FORMULA>
C9H19N3O6

> <MOLECULAR_WEIGHT>
265.266

> <EXACT_MASS>
265.127385344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
14.281490310225678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-carboxybutan-1-aminium (2S)-2-amino-3-carboxypropanoate

> <ALOGPS_LOGP>
-3.88

> <JCHEM_LOGP>
-3.6582876081320586

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666422703275891

> <JCHEM_PKA_STRONGEST_BASIC>
10.2868213384358

> <JCHEM_POLAR_SURFACE_AREA>
90.96000000000001

> <JCHEM_REFRACTIVITY>
44.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-ornithinium(1+) (+)-aspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002898

> <SECONDARY_ACCESSION_NUMBERS>
DB15577

> <NAME>
Ornithine aspartate

> <DRUG_DRUGBANK_ID>
DB00129

> <DRUG_NAME>
Ornithine

> <CAS_NUMBER>
3230-94-2

> <UNII>
JA08T3B97O

$$$$