Mrv1909 12142018212D          

 21 20  0  0  0  0            999 V2000
    4.1539   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.5783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7250   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -1.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    1.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    0.9183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4163    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.8158    0.0000 O   0  0  0  0  0  0  0  0  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16025

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CCC(=O)N1.N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;3-/m00/s1

> <INCHI_KEY>
UYCAGRPOUWSBIQ-WOYAITHZSA-N

> <FORMULA>
C11H21N5O5

> <MOLECULAR_WEIGHT>
303.319

> <EXACT_MASS>
303.154268796

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925858771308989

> <JCHEM_AVERAGE_POLARIZABILITY>
18.037652819853935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.22000000000001

> <JCHEM_REFRACTIVITY>
53.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monophosphothiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arginine PCA

> <SYNONYMS>
Arginine pidolate; Arginine pyroglutamate; L-arginine L-2-pyrrolidone-5-carboxylate

$$$$