Mrv1652306031606522D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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 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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043407

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)C1=C(O)C(Cl)=C(Cl)C(C(O)=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Cl3NO4/c9-3-1(8(15)16)4(10)5(11)6(13)2(3)7(12)14/h13H,(H2,12,14)(H,15,16)

> <INCHI_KEY>
YAVGWDLQCCUULD-UHFFFAOYSA-N

> <FORMULA>
C8H4Cl3NO4

> <MOLECULAR_WEIGHT>
284.47

> <EXACT_MASS>
282.9205907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
22.944142695691895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,6-trichloro-4-hydroxy-5-(C-hydroxycarbonimidoyl)benzoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.631089503403749

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.399622165441537

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.821289254577318

> <JCHEM_PKA_STRONGEST_BASIC>
3.790362664042536

> <JCHEM_POLAR_SURFACE_AREA>
101.61

> <JCHEM_REFRACTIVITY>
69.7245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-trichloro-4-hydroxy-5-(C-hydroxycarbonimidoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite M7 of Chlorthalonil

$$$$