11444223
  -OEChem-05112410372D

 66 69  0     1  0  0  0  0  0999 V2000
   10.6603    0.6012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328   -0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3988    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -1.9920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2429   -2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7445   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -4.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -3.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   -3.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -4.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954   -0.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1621   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 49  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
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 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
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 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 51  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
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 27 59  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 34  2  0  0  0  0
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 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11444223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIACAAADirhmj4/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUYAhshgLYyCeYmMKPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoranyl-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-chlorophenyl)-6-(2-methylolpyrrolidino)-3-pyridyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28ClF4N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(30)12-17)26(38)35(3)24-15-34-25(36-10-6-7-20(36)16-37)14-22(24)21-8-4-5-9-23(21)29/h4-5,8-9,11-15,20,37H,6-7,10,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQRAQQAFOPHBPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
549.1806175

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28ClF4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
550.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=CC(=C1)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCCC4CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=CC(=C1)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCCC4CO

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.1806175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
11  15  3
16  17  8
17  19  8
19  20  8
20  22  8
23  28  8
23  29  8
26  31  8
26  32  8
28  30  8
29  33  8
30  34  8
31  35  8
32  36  8
33  34  8
35  38  8
36  38  8
9  16  8
9  22  8

$$$$