Mrv1652310031818322D          

 22 25  0  0  0  0            999 V2000
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    1.5415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.3993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.0168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -0.0261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  1  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0063601

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12C[C@]([H])(C=C1)[C@]1([H])[C@@]2([H])[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-

> <INCHI_KEY>
QBYJBZPUGVGKQQ-SJJAEHHWSA-N

> <FORMULA>
C12H8Cl6

> <MOLECULAR_WEIGHT>
364.9

> <EXACT_MASS>
361.8757165

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.674746328424398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.729266718666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0063601

> <GENERIC_NAME>
Aldrin

$$$$