146674181
  -OEChem-07152006032D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 F   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
    4.5981   -2.0000    0.0000 N   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
    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   -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   -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
    4.8101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    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   -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
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146674181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIYAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwBAAAABqAThkhY8hpIIFACgADBnRASCiCAxYiQI2CA/bLgOJmLEsJuHOCjkwBHY6AYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-3-(2,2-difluoroethoxy)pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-3-(2,2-difluoroethoxy)pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-3-(2,2-difluoroethoxy)pyridine

> <PUBCHEM_IUPAC_NAME>
4-bromo-3-(2,2-difluoroethoxy)pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,2-bis(fluoranyl)ethoxy]-4-bromanyl-pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-3-(2,2-difluoroethoxy)pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6BrF2NO/c8-5-1-2-11-3-6(5)12-4-7(9)10/h1-3,7H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
PXADJERSIPPEDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
236.96008

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6BrF2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
238.03

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CC(=C1Br)OCC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CC(=C1Br)OCC(F)F

> <PUBCHEM_CACTVS_TPSA>
22.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.96008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
5  10  8
5  12  8
7  10  8
7  9  8
9  11  8

$$$$
