PH3
  Mrv0541 02231217462D          

 12 12  0  0  0  0            999 V2000
   -2.0632   -1.6753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04559

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=N)NC1=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>
InChIKey=JYBXKTLYOMPMQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.611961134647636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.0355896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-hydroxyguanidine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.6129351119999997

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
185.611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.813526072370014

> <JCHEM_PKA_STRONGEST_BASIC>
8.299184054001167

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
69.25399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-1-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04559

> <DRUG_GROUPS>
experimental

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

$$$$