Mrv1652311211614412D          

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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM050876

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=CC=C1C1=CC(Cl)=C(Cl)C=C1C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H9Cl5/c19-13-5-2-1-4-10(13)11-8-16(22)17(23)9-12(11)18-14(20)6-3-7-15(18)21/h1-9H

> <INCHI_KEY>
UPMJZJAZUJSBEF-UHFFFAOYSA-N

> <FORMULA>
C18H9Cl5

> <MOLECULAR_WEIGHT>
402.52

> <EXACT_MASS>
399.9146888

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85287516299951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',4,5-trichloro-2-(2,6-dichlorophenyl)-1,1'-biphenyl

> <ALOGPS_LOGP>
8.28

> <JCHEM_LOGP>
8.287919921666667

> <ALOGPS_LOGS>
-8.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
100.35440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,5-trichloro-2-(2,6-dichlorophenyl)-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

> <NAME>
2',4,5-trichloro-2-(2,6-dichlorophenyl)-1,1'-biphenyl

$$$$