71157192
  -OEChem-05012417332D

 41 43  0     0  0  0  0  0  0999 V2000
    9.7942   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    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
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    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
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71157192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AQAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHQIAAAAADAqBHigwgJIIEACwByRiRACigCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOhAAAIAAQAAAIAABAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[5-chloro-2-[2-(4-chloro-2-fluoro-phenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[5-chloranyl-2-[2-(4-chloranyl-2-fluoranyl-phenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[5-chloro-2-[2-(4-chloro-2-fluoro-phenyl)ethyl]benzyl]picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15Cl2FN2/c22-17-8-6-14(4-5-15-7-9-18(23)12-21(15)24)16(10-17)11-19-2-1-3-20(13-25)26-19/h1-3,6-10,12H,4-5,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
BRFRGHAQEYPSEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
384.0596320

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15Cl2FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1)C#N)CC2=C(C=CC(=C2)Cl)CCC3=C(C=C(C=C3)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1)C#N)CC2=C(C=CC(=C2)Cl)CCC3=C(C=C(C=C3)Cl)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.0596320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
11  18  8
12  15  8
13  16  8
14  19  8
15  16  8
17  20  8
18  21  8
19  23  8
20  22  8
21  22  8
23  25  8
24  25  8
4  14  8
4  24  8
7  12  8
7  9  8
9  13  8

$$$$