Mrv0541 02231217152D          

 15 14  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB03892

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCN\C(N)=[NH+]\CC=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>
InChIKey=ZPQWZDPOLXVMOU-ZETCQYMHSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58145912424147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
215.150800872

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H19N4O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-2.224348179689207

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
215.2728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3417143612732425

> <JCHEM_PKA_STRONGEST_BASIC>
12.01307937404433

> <JCHEM_POLAR_SURFACE_AREA>
115.34

> <JCHEM_REFRACTIVITY>
68.7825

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-N-allyl-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Allyl-Arginine

$$$$