67473572
  -OEChem-05072415072D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5981   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67473572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHigygJIIEACgAyRiRACCgCAhByAImCAwZpgIIOLBk5GEIAhggADIyAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-2-fluoro-phenyl)-6-isopropyl-pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-2-fluorophenyl)-6-propan-2-ylpyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-2-fluorophenyl)-6-propan-2-ylpyridine

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-2-fluorophenyl)-6-propan-2-ylpyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-2-fluoranyl-phenyl)-6-propan-2-yl-pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-2-fluoro-phenyl)-6-isopropyl-pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13ClFN/c1-9(2)13-4-3-5-14(17-13)11-7-6-10(15)8-12(11)16/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HAXXGPFUTQPMOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
249.0720553

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13ClFN

> <PUBCHEM_MOLECULAR_WEIGHT>
249.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC(=N1)C2=C(C=C(C=C2)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC(=N1)C2=C(C=C(C=C2)Cl)F

> <PUBCHEM_CACTVS_TPSA>
12.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0720553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
10  14  8
11  12  8
13  15  8
14  16  8
15  17  8
16  17  8
3  5  8
3  8  8
5  9  8
8  11  8
9  12  8

$$$$