Mrv1652304062014272D          

 21 20  0  0  0  0            999 V2000
 2499.9989 2500.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.9989 2499.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4299 2499.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1443 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8588 2499.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.5732 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2877 2499.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5732 2498.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8588 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2498.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2845 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5700 2500.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8556 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1411 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4267 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4267 2501.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2495.7122 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4299 2500.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064152

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N5O5/c12-6(9(18)19)3-4-8(17)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
AKAHWGGIUSJNNM-BQBZGAKWSA-N

> <FORMULA>
C11H21N5O5

> <MOLECULAR_WEIGHT>
303.3149

> <EXACT_MASS>
303.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.11694226121732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.61

> <JCHEM_LOGP>
-6.287089371386122

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5394476586125996

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8864767958559563

> <JCHEM_PKA_STRONGEST_BASIC>
12.143669420456188

> <JCHEM_POLAR_SURFACE_AREA>
191.61999999999998

> <JCHEM_REFRACTIVITY>
82.01089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064152

> <GENERIC_NAME>
gamma-Glutamylarginine

$$$$