Mrv1909 12161923472D          

 16 16  0  0  0  0            999 V2000
    2.4903    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -0.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 10  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  8  1  1  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7 14  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
  9  8  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  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-/m0/s1

> <INCHI_KEY>
UYADDEKIZFRINK-LURJTMIESA-N

> <FORMULA>
C9H16N4O3

> <MOLECULAR_WEIGHT>
228.2483

> <EXACT_MASS>
228.122240398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001155102301804754

> <JCHEM_AVERAGE_POLARIZABILITY>
23.314551064736584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.1530504483804926

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512548836735964

> <JCHEM_PKA_STRONGEST_BASIC>
12.228067371133642

> <JCHEM_POLAR_SURFACE_AREA>
119.50999999999999

> <JCHEM_REFRACTIVITY>
66.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02475

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyamidinoproclavaminic acid

> <SYNONYMS>
Deoxyamidinoproclavaminate; Deoxyguanidinoproclavaminate; Deoxyguanidinoproclavaminic acid

$$$$