Mrv1572004191601122D          

 19 20  0  0  0  0            999 V2000
    0.1068   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.6872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.9621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.4727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.8261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -1.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 19  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004162

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

> <INCHI_KEY>
DJKGDNKYTKCJKD-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl6O4

> <MOLECULAR_WEIGHT>
388.83

> <EXACT_MASS>
385.8240748

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
29.207908457165352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.027391617

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.63418166294008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.670408247932519

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
71.77499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorendic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlorendic acid

> <CAS>
115-28-6

> <SYNONYMS>
1,4,5,6,7,7-Hexachlorobicyclo-(2,2,1)hept-5-en-2,3-dicarboxylic acid; 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid; Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-

$$$$