67197526
  -OEChem-04232402292D

 69 72  0     1  0  0  0  0  0999 V2000
    8.1962    3.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007   -0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.3988    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1962   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417   -1.9920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5109   -2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0497   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599   -1.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257   -2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193   -4.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -3.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -3.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -4.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9634   -0.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 49  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 50  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 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 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 36  2  0  0  0  0
 30 62  1  0  0  0  0
 31 35  2  0  0  0  0
 31 38  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 64  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67197526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAACAAADijhmh4/8JMIEgCoAjd3dACCgCkxEiAJ2CE4dJiKcHLAnZGUYAhshgLYyCeYmMKPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide

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

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H31F4N3O2/c1-18-13-21(30)10-11-23(18)24-15-26(36-12-6-9-22(36)17-37)34-16-25(24)35(4)27(38)28(2,3)19-7-5-8-20(14-19)29(31,32)33/h5,7-8,10-11,13-16,22,37H,6,9,12,17H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FYYLCDXHQGJDEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
529.23523989

> <PUBCHEM_MOLECULAR_FORMULA>
C29H31F4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
529.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCCC4CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)C(F)(F)F)N4CCCC4CO

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.23523989

> <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>
10  14  3
15  16  8
16  17  8
17  19  8
19  20  8
22  28  8
22  29  8
23  27  8
23  30  8
27  33  8
28  31  8
29  32  8
30  36  8
31  35  8
32  35  8
33  37  8
36  37  8
8  15  8
8  20  8

$$$$