Mrv1652304062013252D          

 20 19  0  0  0  0            999 V2000
 2502.8639 2502.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8639 2501.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5870 2500.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3019 2501.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5870 2500.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.8722 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1573 2500.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4424 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1573 2500.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3019 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1490 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4341 2502.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7193 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0044 2502.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2896 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2896 2503.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5747 2502.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5788 2502.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2936 2502.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5788 2503.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 11  1  0  0  0  0
  1 18  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 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  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  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063789

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N6O4/c11-5(4-7(12)17)8(18)16-6(9(19)20)2-1-3-15-10(13)14/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)/t5-,6-/m0/s1

> <INCHI_KEY>
NPDLYUOYAGBHFB-WDSKDSINSA-N

> <FORMULA>
C10H20N6O4

> <MOLECULAR_WEIGHT>
288.308

> <EXACT_MASS>
288.154603148

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.561636287050995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.85

> <JCHEM_LOGP>
-5.123519190470142

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.548091409647217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4836782763647385

> <JCHEM_PKA_STRONGEST_BASIC>
12.087748224957314

> <JCHEM_POLAR_SURFACE_AREA>
197.41

> <JCHEM_REFRACTIVITY>
79.07809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063789

> <GENERIC_NAME>
Asparaginylarginine

$$$$