11403793
  -OEChem-05082405532D

 18 18  0     1  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11403793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAEGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAJAAAABzAKAGCAwAIAAAACAAiBCAAACAAAgBQAIiAAAAqgIICKBExCAIAAggAAIiBcAgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloro-4-(1,2-dibromoethyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-chloro-4-(1,2-dibromoethyl)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-chloro-4-(1,2-dibromoethyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-chloro-4-(1,2-dibromoethyl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1,2-bis(bromanyl)ethyl]-4-chloranyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloro-4-(1,2-dibromoethyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7Br2Cl/c9-5-8(10)6-1-3-7(11)4-2-6/h1-4,8H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
LBLPNCDPGCZTRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
297.85825

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7Br2Cl

> <PUBCHEM_MOLECULAR_WEIGHT>
298.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(CBr)Br)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(CBr)Br)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.86030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4  1  3
10  11  8
5  6  8
5  7  8
6  9  8
7  10  8
9  11  8

$$$$