Mrv1909 01072022072D          

 12 12  0  0  0  0            999 V2000
   -0.3572   -2.7307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04559

> <DATABASE_NAME>
drugbank

> <SMILES>
N\C(NO)=N/C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)

> <INCHI_KEY>
JYBXKTLYOMPMQY-UHFFFAOYSA-N

> <FORMULA>
C7H8ClN3O

> <MOLECULAR_WEIGHT>
185.611

> <EXACT_MASS>
185.0355896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9885060818156918

> <JCHEM_AVERAGE_POLARIZABILITY>
17.71163772717422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.2446209886666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.741026455217906

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81254808686321

> <JCHEM_PKA_STRONGEST_BASIC>
8.934511014084485

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
59.19460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04559

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Chlorophenyl)-N'-hydroxyguanidine

$$$$