Mrv1909 11211903022D          

 26 24  0  0  1  0            999 V2000
    6.3374   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -0.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -0.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9576   -1.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002084

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2.C6H8O7/c1-10-7(9)11-4-2-3-5(8)6(12)13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t5-;/m0./s1

> <INCHI_KEY>
YKWLPIRSUICUFT-JEDNCBNOSA-N

> <FORMULA>
C13H24N4O9

> <MOLECULAR_WEIGHT>
380.354

> <EXACT_MASS>
380.154328369

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
15.50640357527398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 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>
DBSALT002084

> <NAME>
Tilarginine citrate

> <DRUG_DRUGBANK_ID>
DB11815

> <DRUG_NAME>
Tilarginine

> <CAS_NUMBER>
209913-88-2

> <UNII>
O529X01226

$$$$