Mrv1652311211610502D          

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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 Cl  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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  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM046875

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=CC=C1C1=CC(=CC=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H10Cl4/c19-14-5-2-1-4-12(14)13-10-11(8-9-15(13)20)18-16(21)6-3-7-17(18)22/h1-10H

> <INCHI_KEY>
ALLJPEXQGMWONN-UHFFFAOYSA-N

> <FORMULA>
C18H10Cl4

> <MOLECULAR_WEIGHT>
368.08

> <EXACT_MASS>
365.9536611

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21855747233751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4',6-trichloro-3'-(2-chlorophenyl)-1,1'-biphenyl

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.683875245333333

> <ALOGPS_LOGS>
-8.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
95.5496

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4',6-trichloro-3'-(2-chlorophenyl)-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4',6-trichloro-3'-(2-chlorophenyl)-1,1'-biphenyl

$$$$