Mrv1652304062013222D          

 16 15  0  0  0  0            999 V2000
 2501.0723 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2499.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.6425 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9276 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2124 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4975 2499.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7826 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7826 2501.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0677 2499.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3574 2498.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7875 2499.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5024 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2173 2499.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9322 2500.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2173 2498.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0723 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  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
  7  8  2  0  0  0  0
  7  9  1  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
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063773

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
XUUXCWCKKCZEAW-YFKPBYRVSA-N

> <FORMULA>
C8H17N5O3

> <MOLECULAR_WEIGHT>
231.256

> <EXACT_MASS>
231.133139427

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.298877401582633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.67

> <JCHEM_LOGP>
-4.247337778645383

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.399957843463898

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6284069214820334

> <JCHEM_PKA_STRONGEST_BASIC>
12.12634404454537

> <JCHEM_POLAR_SURFACE_AREA>
154.32

> <JCHEM_REFRACTIVITY>
66.72659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063773

> <GENERIC_NAME>
Arginylglycine

$$$$