Mrv1909 09132221512D          

 13 13  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16932

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16932

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Icerguastat

> <SYNONYMS>
(2e)-2-((2-chlorophenyl)methylene)hydrazinecarboximidamide; 2-((2-chlorophenyl)methylene)hydrazinecarboximidamide; Guanidine, ((o-chlorobenzylidene)amino)-; Hydrazinecarboximidamide, 2-((2-chlorophenyl)methylene)-; Sephin 1; Sephin-1; Sephin1

> <SALTS>
Icerguastat acetate

$$$$