Mrv1909 09142217032D          

 18 17  0  0  0  0            999 V2000
   -0.4899   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003229

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.[H]\C(=N/NC(N)=N)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClN4.C2H4O2/c9-7-4-2-1-3-6(7)5-12-13-8(10)11;1-2(3)4/h1-5H,(H4,10,11,13);1H3,(H,3,4)/b12-5+;

> <INCHI_KEY>
WEXITTWZMLUGNU-NKPNRJPBSA-N

> <FORMULA>
C10H13ClN4O2

> <MOLECULAR_WEIGHT>
256.69

> <EXACT_MASS>
256.0727034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9703660163102331

> <JCHEM_AVERAGE_POLARIZABILITY>
19.444269778506456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
DBSALT003229

> <NAME>
Icerguastat acetate

> <DRUG_DRUGBANK_ID>
DB16932

> <DRUG_NAME>
Icerguastat

> <CAS_NUMBER>
469866-31-7

> <UNII>
JDD15DX7JF

$$$$