10979904
  -OEChem-08192221082D

 16 16  0     0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10979904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAEgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBgAAABqASCkAIyBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAQAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-2-iodo-1-methoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-2-iodo-1-methoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-2-iodo-1-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
4-bromo-2-iodo-1-methoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-2-iodanyl-1-methoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-2-iodo-1-methoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6BrIO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTPNHFOXNXLPCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
311.86467

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6BrIO

> <PUBCHEM_MOLECULAR_WEIGHT>
312.93

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Br)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Br)I

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.86467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$