38037
 OpenBabel05082101102D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAgMAOgAAAIACAAAAAAABAAQAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dichloro-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-dichloro-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dichloro-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_NAME>
1,3-dichloro-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(chloranyl)-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dichloro-5-(3-chlorophenyl)benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H

>  <PUBCHEM_IUPAC_INCHIKEY>
RIBGNAJQTOXRDK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
255.961333

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H7Cl3

>  <PUBCHEM_MOLECULAR_WEIGHT>
257.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.961333

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  14  8
12  15  8
13  15  8
4  6  8
4  7  8
5  8  8
5  9  8
6  11  8
7  10  8
8  12  8
9  13  8

$$$$
