Mrv1909 12141900482D          

 21 20  0  0  0  0            999 V2000
    3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 N   0  3  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
   -1.0717   -1.0312    0.0000 N   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
    1.7862   -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  1  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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
 10  5  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB02644

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
AOMXURITGZJPKB-ZETCQYMHSA-O

> <FORMULA>
C9H21N4O2

> <MOLECULAR_WEIGHT>
217.2886

> <EXACT_MASS>
217.166450936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.438118641645946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](propyl)azanium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.0595311834812584

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2859699116195156

> <JCHEM_PKA_STRONGEST_BASIC>
12.25962945221811

> <JCHEM_POLAR_SURFACE_AREA>
115.33999999999999

> <JCHEM_REFRACTIVITY>
68.89240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02644

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-omega-propyl-L-arginine

$$$$