Mrv1652304062013222D          

 21 20  0  0  0  0            999 V2000
 2502.0114 2501.9570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.0114 2501.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7323 2500.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4470 2501.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7323 2499.9069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.0175 2499.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3026 2499.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5898 2499.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8752 2499.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1604 2499.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1604 2498.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4150 2499.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4470 2499.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2965 2502.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5818 2501.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8671 2502.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1503 2501.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8671 2503.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7261 2502.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4408 2501.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7261 2503.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063771

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N6O4/c12-6(2-1-5-16-11(14)15)9(19)17-7(10(20)21)3-4-8(13)18/h6-7H,1-5,12H2,(H2,13,18)(H,17,19)(H,20,21)(H4,14,15,16)/t6-,7-/m0/s1

> <INCHI_KEY>
PMGDADKJMCOXHX-BQBZGAKWSA-N

> <FORMULA>
C11H22N6O4

> <MOLECULAR_WEIGHT>
302.335

> <EXACT_MASS>
302.170253212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.591741007222083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.80

> <JCHEM_LOGP>
-4.839469824103535

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.599442380510897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527564735156794

> <JCHEM_PKA_STRONGEST_BASIC>
12.036437664613574

> <JCHEM_POLAR_SURFACE_AREA>
197.40999999999997

> <JCHEM_REFRACTIVITY>
83.83309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063771

> <GENERIC_NAME>
Arginylglutamine

$$$$