46891216
  -OEChem-05052416132D

 55 58  0     1  0  0  0  0  0999 V2000
    7.4888   -5.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    0.2785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.9809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3080    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    3.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    2.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    2.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    3.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    1.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    6.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -4.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -4.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6238   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 31  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46891216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADQjBHgw9gJPIEACoAzRnVAACgCQxEiAI2IA4cIiIYGLA0RGUIAAolgLIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3,3-bis(4-fluorophenyl)propyl]-3-(2-pyrazinyl)-1-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-ylpyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-ylpyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26)8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,22H,9-11,14,16H2,(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SHGFMISVWSSDPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
422.19181773

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1C2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC1C2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
58.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.19181773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  17  8
18  21  8
18  23  8
19  22  8
19  24  8
20  25  8
21  26  8
22  27  8
23  28  8
24  29  8
26  30  8
27  31  8
28  30  8
29  31  8
6  12  8
6  20  8
7  17  8
7  25  8
8  12  3

$$$$