9561611
  -OEChem-09132217513D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0795    2.6328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0877    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.6891   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    0.4257   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.4100    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.0987    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.9102    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.2896    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.3335   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.8663   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.0547   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.6560    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.0377   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.9522    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.9517   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.9472   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.5039   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.7528    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -0.2105   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    1.4198   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.8940    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -1.9797    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16932

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)N\N=C\C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+

> <INCHI_KEY>
PDWJALXSRRSUHR-LFYBBSHMSA-N

> <FORMULA>
C8H9ClN4

> <MOLECULAR_WEIGHT>
196.64

> <EXACT_MASS>
196.051574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9703660163102331

> <JCHEM_AVERAGE_POLARIZABILITY>
19.352722600160714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(E)-[(2-chlorophenyl)methylidene]amino]guanidine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5712876279999999

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.910617750104528

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.649740030882143

> <JCHEM_PKA_STRONGEST_BASIC>
8.515087685392619

> <JCHEM_POLAR_SURFACE_AREA>
74.26

> <JCHEM_REFRACTIVITY>
74.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$