Mrv0541 02231216102D          

 12 11  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02381

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCNC(=N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=KOBHCUDVWOTEKO-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.729279589647696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
176.09094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid

> <ALOGPS_LOGP>
-3.62

> <JCHEM_LOGP>
-3.715715853615276

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
176.1738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819951394881304

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.081528980631567

> <JCHEM_PKA_STRONGEST_BASIC>
10.565820454792485

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
61.535900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(1-hydroxycarbamimidamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nor-N-Omega-Hydroxy-L-Arginine

$$$$