Mrv1909 12271913462D          

 12 11  0  0  0  0            999 V2000
   -2.8564   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1423    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  2  0  0  0  0
  2  3  1  0  0  0  0
  8 11  2  0  0  0  0
  5  6  1  0  0  0  0
  7 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03305

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
UYZFAUAYFLEHRC-LURJTMIESA-N

> <FORMULA>
C7H15N3O2

> <MOLECULAR_WEIGHT>
173.2129

> <EXACT_MASS>
173.116426739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940660196998554

> <JCHEM_AVERAGE_POLARIZABILITY>
18.491369069110444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-ethanimidamidopentanoic acid

> <JCHEM_LOGP>
-2.8710460712109325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5310749763321807

> <JCHEM_PKA_STRONGEST_BASIC>
12.821105635681022

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
55.1243

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03305

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(G)-Iminoethylornithine

> <SYNONYMS>
L-NIO; N(G)-Iminoethylornithine; N5-(1-Iminoethyl)-L-ornithine

$$$$