Mrv0541 02231216142D          

 16 16  0  0  1  0            999 V2000
   -1.6496   -3.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -4.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -4.9203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9412   -5.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -5.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -6.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02475

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCCC[C@@H](N1CCC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=UYADDEKIZFRINK-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.31589823662854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
228.122240398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.1530531457264885

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
228.2483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6026539418298835

> <JCHEM_PKA_STRONGEST_BASIC>
12.228067371338728

> <JCHEM_POLAR_SURFACE_AREA>
119.51000000000002

> <JCHEM_REFRACTIVITY>
66.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyguanidinoproclavaminic acid

$$$$