Mrv1652311011918282D          

 13 12  0  0  0  0            999 V2000
10009.830310008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.546010008.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.259510008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.975010008.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.259510007.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.546010009.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.114810008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.400710008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.686010008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.970910008.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.256210008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.541510008.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.256210009.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022178

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

> <INCHI_KEY>
XIGSAGMEBXLVJJ-YFKPBYRVSA-N

> <FORMULA>
C7H15N3O3

> <MOLECULAR_WEIGHT>
189.2123

> <EXACT_MASS>
189.111341361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.489320533047948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(carbamoylamino)hexanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-3.487602509348793

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.41662578764224

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3527879090224157

> <JCHEM_PKA_STRONGEST_BASIC>
9.526529671061343

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
45.93

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocitrulline

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022178

> <GENERIC_NAME>
Homocitrulline

$$$$