Mrv1909 11151923512D          

 12 11  0  0  0  0            999 V2000
    2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04027

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1

> <INCHI_KEY>
ODKSFYDXXFIFQN-SCSAIBSYSA-N

> <FORMULA>
C6H14N4O2

> <MOLECULAR_WEIGHT>
174.201

> <EXACT_MASS>
174.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.044088446937554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-5-carbamimidamidopentanoic 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>
53.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04027

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-arginine

> <SYNONYMS>
(2R)-2-amino-5-(carbamimidamido)pentanoic acid; (2R)-2-amino-5-guanidinopentanoic acid; (R)-2-amino-5-guanidinopentanoic acid; D-2-Amino-5-guanidinovaleric acid; D-Arginin

$$$$