Mrv1909 11061923022D          

 19 18  0  0  0  0            999 V2000
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.8561    0.0000 N   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
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 O   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
    0.0000   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
  8 13  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02501

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1

> <INCHI_KEY>
UMOXFSXIFQOWTD-LURJTMIESA-N

> <FORMULA>
C10H18N4O5

> <MOLECULAR_WEIGHT>
274.2737

> <EXACT_MASS>
274.127719706

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29130375073122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-3.0143774914146375

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.970115452461961

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2272344378526423

> <JCHEM_PKA_STRONGEST_BASIC>
12.155349269303237

> <JCHEM_POLAR_SURFACE_AREA>
169.08999999999997

> <JCHEM_REFRACTIVITY>
74.78189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-succinyl-L-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02501

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02979

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
N2-Succinyl-L-arginine; Succinyl-arginine; Succinylarginine

$$$$