Mrv0541 08251413482D          

 22 24  0  0  1  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    2.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
  3 20  1  6  0  0  0
 21  4  1  0  0  0  0
  5 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0064

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(Cl)CC2([H])C([H])([C@@]1([H])Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5+,8+,9-/m1/s1

> <INCHI_KEY>
BIWJNBZANLAXMG-MRTOWHRVSA-N

> <FORMULA>
C10H6Cl8

> <MOLECULAR_WEIGHT>
409.779

> <EXACT_MASS>
405.797771848

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63064774103303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.269994390333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.3794

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0064

> <NAME>
trans-Chlordane

> <CAS>
5103-74-2

> <SYNONYMS>
b-Chlordan; b-Chlordane; Beta-chlordane; Chlordane gamma; Chlordane trans; Trans-(gamma)-chlordane; trans-Chlordan; Trans-gamma-chlordane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Synthetic Compound

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