Mrv1652305221920482D          

 22 21  0  0  1  0            999 V2000
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4283   -3.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  1  0  0  0
 12  5  2  0  0  0  0
  7 12  1  1  0  0  0
 13  3  1  0  0  0  0
  5 14  1  4  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021885

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](N)(CCCNNC=N[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-6(9(17)18)2-1-3-13-14-5-12-7(10(19)20)4-8(15)16/h5-7,13H,1-4,11H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
WSQWJAOQSDPYTD-BQBZGAKWSA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.2731

> <EXACT_MASS>
290.122634328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.813870681289956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({2-[(4S)-4-amino-4-carboxybutyl]hydrazin-1-yl}methylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-6.406542609508535

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6658295401117775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0363356584237016

> <JCHEM_PKA_STRONGEST_BASIC>
9.548719973123886

> <JCHEM_POLAR_SURFACE_AREA>
174.33999999999997

> <JCHEM_REFRACTIVITY>
86.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({2-[(4S)-4-amino-4-carboxybutyl]hydrazin-1-yl}methylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021885

> <GENERIC_NAME>
Argininosuccinic acid

$$$$