Mrv1909 01102015492D          

 17 16  0  0  0  0            999 V2000
    1.4289    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   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
    2.8578    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04189

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1

> <INCHI_KEY>
OHWCFZJEIHZWMN-LURJTMIESA-N

> <FORMULA>
C9H18N4O4

> <MOLECULAR_WEIGHT>
246.2636

> <EXACT_MASS>
246.132805084

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008459999608030344

> <JCHEM_AVERAGE_POLARIZABILITY>
25.054826724218135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-5.457912936141726

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.499989270138008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7230974309979303

> <JCHEM_PKA_STRONGEST_BASIC>
12.146669858013876

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
69.48169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04189

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(2)-(2-carboxyethyl)-L-arginine

> <SYNONYMS>
L-N2-(2-Carboxyethyl)arginine; N2-(2-Carboxyethyl)-L-arginine; N2-(2-carboxyethyl)arginine; N2-(carboxyethyl)-L-arginine

$$$$