Mrv1718011291718352D          

 17 15  0  0  0  0            999 V2000
    2.9647   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -0.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3317    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0
  1  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  2  4  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002593

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2.C2H4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13;1-2(3)4/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11);1H3,(H,3,4)/t5-;/m0./s1

> <INCHI_KEY>
IKPNWIGTWUZCKM-JEDNCBNOSA-N

> <FORMULA>
C9H20N4O4

> <MOLECULAR_WEIGHT>
248.283

> <EXACT_MASS>
248.14845514

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
20.089039220173007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid; acetic acid

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-2.8717080935457284

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482201051406843

> <JCHEM_PKA_STRONGEST_BASIC>
12.638037687436542

> <JCHEM_POLAR_SURFACE_AREA>
111.22999999999999

> <JCHEM_REFRACTIVITY>
58.69770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NG monomethyl L arginine; acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002593

> <NAME>
Tilarginine acetate

> <DRUG_DRUGBANK_ID>
DB11815

> <DRUG_NAME>
Tilarginine

> <CAS_NUMBER>
53308-83-1

> <UNII>
2FL3530AF2

$$$$