Mrv1909 11151915402D          

 12 11  0  0  0  0            999 V2000
   -0.0015   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1418    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  7  2  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  1  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01833

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1

> <INCHI_KEY>
FSBIGDSBMBYOPN-VKHMYHEASA-N

> <FORMULA>
C5H12N4O3

> <MOLECULAR_WEIGHT>
176.1738

> <EXACT_MASS>
176.09094027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.023159241488404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.7018804133845005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.225501258806357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1032409501189444

> <JCHEM_PKA_STRONGEST_BASIC>
10.343629284146132

> <JCHEM_POLAR_SURFACE_AREA>
134.45000000000002

> <JCHEM_REFRACTIVITY>
61.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(L)-canavanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01833

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Canavanine

> <SYNONYMS>
(L)-Canavanine; 2-Amino-4-(guanidinooxy)butyric acid; Canavanin; L-Canavanine; O-((Aminoiminomethyl)amino)-L-homoserine

$$$$