Mrv1909 11261914582D          

 13 12  0  0  0  0            999 V2000
   -1.7861    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  7  1  1  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03974

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
QUOGESRFPZDMMT-YFKPBYRVSA-N

> <FORMULA>
C7H16N4O2

> <MOLECULAR_WEIGHT>
188.2275

> <EXACT_MASS>
188.127325776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.03779635520079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-carbamimidamidohexanoic acid

> <ALOGPS_LOGP>
-3.73

> <JCHEM_LOGP>
-2.722308785706772

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4910361487073844

> <JCHEM_PKA_STRONGEST_BASIC>
12.302434226350789

> <JCHEM_POLAR_SURFACE_AREA>
125.22

> <JCHEM_REFRACTIVITY>
58.5241

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03974

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-homoarginine

> <SYNONYMS>
Homo-L-arginine; Homoarginine; N6-(Aminoiminomethyl)-L-lysine; N6-amidino-L-Lysine; N6-amidino-Lysine

$$$$