Mrv2104 03172208492D          

 16 15  0  0  0  0            999 V2000
   -1.8562   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  4  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002392

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
KWBQPGIYEZKDEG-UHFFFAOYNA-N

> <FORMULA>
C9H17N3O4

> <MOLECULAR_WEIGHT>
231.252

> <EXACT_MASS>
231.121906039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02830553727293117

> <JCHEM_AVERAGE_POLARIZABILITY>
23.066829096040912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-5.194052075453149

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3175708868116995

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.019142300397396

> <JCHEM_PKA_STRONGEST_BASIC>
13.069512363713935

> <JCHEM_POLAR_SURFACE_AREA>
139.99

> <JCHEM_REFRACTIVITY>
66.10620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$