Mrv1909 11211903032D          

 14 12  0  0  1  0            999 V2000
    5.0263    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -0.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.4915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0270   -1.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002083

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
QYGXVJHXZUSLQC-JEDNCBNOSA-N

> <FORMULA>
C7H17ClN4O2

> <MOLECULAR_WEIGHT>
224.69

> <EXACT_MASS>
224.1040035

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.09635322727498

> <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 hydrochloride

> <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>
111.23000000000002

> <JCHEM_REFRACTIVITY>
58.69770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002083

> <NAME>
Tilarginine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11815

> <DRUG_NAME>
Tilarginine

> <CAS_NUMBER>
156706-47-7

> <UNII>
0MT60FH25O

$$$$