Mrv1718002221811362D          

 16 16  0  0  0  0            999 V2000
   -2.4750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13992

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)CSC1=CC=C(Cl)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3

> <INCHI_KEY>
SSLKKMZJCJBOML-UHFFFAOYSA-N

> <FORMULA>
C10H14ClN3OS

> <MOLECULAR_WEIGHT>
259.75

> <EXACT_MASS>
259.054611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.356180367925823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6-chloropyridazin-3-yl)sulfanyl]-N,N-diethylacetamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.343374801333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.79502421875763

> <JCHEM_PKA_STRONGEST_BASIC>
-0.022417209531178983

> <JCHEM_POLAR_SURFACE_AREA>
46.09

> <JCHEM_REFRACTIVITY>
70.0479

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colerin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13992

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azintamide

> <SYNONYMS>
Azintamid; Azintamida; Azintamide; Azintamidum; Oragallin

$$$$