181426
  -OEChem-01072017073D

 20 20  0     0  0  0  0  0  0999 V2000
    4.4822    0.0327    0.2742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -0.4586   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.1355   -0.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    0.1650    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.5594    1.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -0.0962   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -1.2330    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.0800   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -1.1933    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.1199   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -0.0168    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.1764    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.1543    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.9708   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -2.0867    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    2.0435   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.2994    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    0.6286    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    0.7873    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    0.0293   -0.9887 H   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
  2 20  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
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  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
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$