4145409
  -OEChem-05251311502D

 28 29  0     0  0  0  0  0  0999 V2000
    7.1962    2.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   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   -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
    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4145409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAGEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgJAAAABqA6BliAyhpIIFACgASRiRACCiCAhJGQImCA2T7gMJmPFs5vGOCjmwBnI6heQwAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-bromophenoxy)-3,5-dichloro-2,6-dimethyl-pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-bromophenoxy)-3,5-dichloro-2,6-dimethylpyridine

> <PUBCHEM_IUPAC_NAME>
4-(4-bromophenoxy)-3,5-dichloro-2,6-dimethylpyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-bromanylphenoxy)-3,5-bis(chloranyl)-2,6-dimethyl-pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-bromophenoxy)-3,5-dichloro-2,6-dimethyl-pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10BrCl2NO/c1-7-11(15)13(12(16)8(2)17-7)18-10-5-3-9(14)4-6-10/h3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VTBHOWFFSPQBJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
344.932281

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10BrCl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
347.0346

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C(=N1)C)Cl)OC2=CC=C(C=C2)Br)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C(=N1)C)Cl)OC2=CC=C(C=C2)Br)Cl

> <PUBCHEM_CACTVS_TPSA>
22.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.932281

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$