67195705
  -OEChem-04242421322D

 70 73  0     1  0  0  0  0  0999 V2000
    8.1962    4.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5054   -1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975   -4.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.4717    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1962   -1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327   -2.4662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0109   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109   -1.8081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8417   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539   -2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193   -3.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -2.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3433   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5317   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610   -2.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -3.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8698   -2.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368   -4.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -1.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    1.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    3.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    1.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    2.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    3.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 48  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  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 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  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 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 31  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 36  2  0  0  0  0
 30 63  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 38  2  0  0  0  0
 33 64  1  0  0  0  0
 34 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 38  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAACAAADjzhmh4/8JMIEgCoAjd3dACCgCkxEiAJ2CE4dJiKcHLAnZGUYAhuhgLYyCfYmMKPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-fluoro-2-methyl-phenyl)-6-[4-hydroxy-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-[4-hydroxy-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-[4-hydroxy-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-[4-hydroxy-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)-4-oxidanyl-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-(4-hydroxy-2-methylol-pyrrolidino)-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H31F4N3O3/c1-17-10-20(30)8-9-23(17)24-13-26(36-15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-6-5-7-19(11-18)29(31,32)33/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
TUUACTFXVMDDFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
545.23015451

> <PUBCHEM_MOLECULAR_FORMULA>
C29H31F4N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
545.6

> <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)N4CC(CC4CO)O

> <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)N4CC(CC4CO)O

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.23015451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  18  8
18  19  8
19  21  8
23  28  8
23  30  8
24  29  8
24  31  8
28  33  8
29  32  8
30  36  8
31  34  8
32  37  8
33  38  8
34  37  8
36  38  8
13  5  3
9  16  8
9  21  8

$$$$