Mrv0541 02241220582D          

 14 13  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001492

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4?,5-/m0/s1

> <INCHI_KEY>
UFBPWFODSIJGPL-AKGZTFGVSA-N

> <FORMULA>
C7H16N4O3

> <MOLECULAR_WEIGHT>
204.2269

> <EXACT_MASS>
204.122240398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.80603767723894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(diaminomethylidene)amino]-4-hydroxyhexanoic acid

> <ALOGPS_LOGP>
-3.93

> <JCHEM_LOGP>
-4.338329639372346

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.159365104258473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2851185734847004

> <JCHEM_PKA_STRONGEST_BASIC>
11.498011687833706

> <JCHEM_POLAR_SURFACE_AREA>
147.95

> <JCHEM_REFRACTIVITY>
49.8136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-[(diaminomethylidene)amino]-4-hydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001492

> <GENERIC_NAME>
(+)-gamma-Hydroxy-L-homoarginine

$$$$