Mrv1909 12241914092D          

 14 13  0  0  0  0            999 V2000
    0.7145    2.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.4903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  7  3  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03710

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC\C(N)=N/CCC[C@H]([NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1

> <INCHI_KEY>
KRILJVOCVSUPMA-ZETCQYMHSA-O

> <FORMULA>
C9H20N3O2

> <MOLECULAR_WEIGHT>
202.274

> <EXACT_MASS>
202.155551899

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.994012810734803

> <JCHEM_AVERAGE_POLARIZABILITY>
22.68639939487023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(E)-(1-aminobutylidene)amino]-1-carboxybutan-1-aminium

> <JCHEM_LOGP>
-1.8356026045259008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.393028656840757

> <JCHEM_PKA_STRONGEST_BASIC>
11.805571468888873

> <JCHEM_POLAR_SURFACE_AREA>
103.32

> <JCHEM_REFRACTIVITY>
65.35220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03710

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1S)-4-(1-Aminobutylideneamino)-1-carboxybutyl]azanium

$$$$