Mrv1909 12021903572D          

 22 20  0  0  0  0            999 V2000
   -1.0765    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5088    1.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.9839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0795   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -1.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -1.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13207

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(O)=O)C(O)=O.N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1

> <INCHI_KEY>
RVEWUBJVAHOGKA-WOYAITHZSA-N

> <FORMULA>
C11H23N5O6

> <MOLECULAR_WEIGHT>
321.334

> <EXACT_MASS>
321.164833481

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
17.857089653168593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid; (2S)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.22

> <JCHEM_REFRACTIVITY>
53.923100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13207

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arginine glutamate

> <SYNONYMS>
2-amino-5-(diaminomethylideneamino)pentanoic acid; 2-amino-5-guanidino-pentanoic acid; 2-aminoglutaric acid; Arginine glutamate; L-Arginine L-glutamate

> <INTERNATIONAL_BRANDS>
Modumate

$$$$