Mrv1652311211611062D          

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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 Cl  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
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M  END
> <DATABASE_ID>
CHEM047114

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
SZRQZNLGZKWACF-UHFFFAOYSA-N

> <FORMULA>
C18H9Cl5

> <MOLECULAR_WEIGHT>
402.52

> <EXACT_MASS>
399.9146888

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67083157491463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
8.287919921666667

> <ALOGPS_LOGS>
-8.93

> <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>
4.71e-07 g/l

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

> <JCHEM_VEBER_RULE>
1

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

$$$$