Mrv1652304062013242D          

 19 18  0  0  0  0            999 V2000
 2502.5000 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.7860 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0720 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6419 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9279 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2139 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4999 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2500.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0719 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0720 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2499.5877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.9280 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2498.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2140 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7860 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  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  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063783

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N5O4/c1-5(16)7(9(18)19)15-8(17)6(11)3-2-4-14-10(12)13/h5-7,16H,2-4,11H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
XNSKSTRGQIPTSE-VQVTYTSYSA-N

> <FORMULA>
C10H21N5O4

> <MOLECULAR_WEIGHT>
275.309

> <EXACT_MASS>
275.159354176

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.047257079900177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.53

> <JCHEM_LOGP>
-4.310595871992394

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.88274778073378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5280683244881894

> <JCHEM_PKA_STRONGEST_BASIC>
11.949701204350761

> <JCHEM_POLAR_SURFACE_AREA>
174.54999999999995

> <JCHEM_REFRACTIVITY>
77.18299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063783

> <GENERIC_NAME>
Arginylthreonine

$$$$