Mrv1909 01032021572D          

 15 14  0  0  0  0            999 V2000
    2.1434    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0784    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  9  4  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  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
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03892

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
ZPQWZDPOLXVMOU-ZETCQYMHSA-O

> <FORMULA>
C9H19N4O2

> <MOLECULAR_WEIGHT>
215.2728

> <EXACT_MASS>
215.150800872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924966698040941

> <JCHEM_AVERAGE_POLARIZABILITY>
23.683628419660852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[(4S)-4-amino-4-carboxybutyl]({amino[(prop-2-en-1-yl)amino]methylidene})azanium

> <JCHEM_LOGP>
-2.223920068901293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3414554257827884

> <JCHEM_PKA_STRONGEST_BASIC>
12.017917437561442

> <JCHEM_POLAR_SURFACE_AREA>
115.33999999999999

> <JCHEM_REFRACTIVITY>
68.78250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03892

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Allyl-arginine

$$$$