439968
  -OEChem-11061918023D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.0765    2.7497   -1.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    3.9374   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.7018    1.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477   -2.3304    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -1.9285   -1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    1.1039   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.1892   -0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -2.6395   -1.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -2.0665    1.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.1510    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    1.9477    0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0077    0.3539   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -0.4448    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    2.9949   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.5464    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.2976   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -0.9186    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.7614   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.9104   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.4590    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    1.8406    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.4861    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.0305   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.3339   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.8884   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    0.2448    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.1361    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.3377   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -1.0846   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.1302    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.5573    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    3.4173   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -2.6270   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -3.2104   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -1.6003    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963   -2.6618    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -2.8800   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UMOXFSXIFQOWTD-LURJTMIESA-N/SDF?record_type=3d

> <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

$$$$