Mrv0541 09211104262D          

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   -0.3920   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2135   -2.3151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4078   -0.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.3939    0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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  7 14  1  0  0  0  0
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  2 15  1  0  0  0  0
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  7 20  1  0  0  0  0
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 10 24  1  0  0  0  0
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 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0041

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

> <INCHI_KEY>
InChIKey=DFBKLUNHFCTMDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.525510040475144

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_IUPAC>
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^{3,6}.0^{2,7}.0^{9,11}]tridec-4-ene

> <JCHEM_LOGP>
3.9471772736666666

> <JCHEM_MASS>
380.909

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
78.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
aldrin

$$$$