Mrv1909 12041905312D          

 15 14  0  0  0  0            999 V2000
   -2.1435    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01985

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

> <INCHI_KEY>
SNEIUMQYRCDYCH-LURJTMIESA-N

> <FORMULA>
C8H16N4O3

> <MOLECULAR_WEIGHT>
216.2376

> <EXACT_MASS>
216.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02879612671238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.3150696510947952

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.72937667333455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.592000929329457

> <JCHEM_PKA_STRONGEST_BASIC>
12.244879969454542

> <JCHEM_POLAR_SURFACE_AREA>
128.3

> <JCHEM_REFRACTIVITY>
63.3669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-[(diaminomethylidene)amino]pentanamido]-4-{[(1S)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01985

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-L-arginine

> <SYNONYMS>
N-Ac-L-Arg-OH; N-alpha-L-acetyl-arginine; N2-Acetyl-L-arginine

$$$$