44216237
  -OEChem-05142410232D

 72 75  0     1  0  0  0  0  0999 V2000
    5.9641    5.9524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    5.2614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.9524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.2204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -5.9524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.2204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    4.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4136    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.0014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9641    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    3.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    5.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    5.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    4.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    3.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    3.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    4.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 43  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 19  1  0  0  0  0
 10 53  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  2  0  0  0  0
 13 26  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 26 54  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 28 37  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  1  0  0  0  0
 32 64  1  0  0  0  0
 33 36  2  0  0  0  0
 33 65  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 38  2  0  0  0  0
 35 43  1  0  0  0  0
 36 38  1  0  0  0  0
 36 42  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 44  2  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 44  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44216237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAACAAADijhmh4/8JMIEgCoAjd3dACCgCkxEiAJ2CE4dJiKcHLAnZGUYAhshgLYyCeYmMKPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-difluoro-2-methylol-pyrrolidino)-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHUCKFJJQPWATM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
633.20378060

> <PUBCHEM_MOLECULAR_FORMULA>
C30H28F9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
633.5

> <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)C(F)(F)F)N4CC(CC4CO)(F)F

> <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)C(F)(F)F)N4CC(CC4CO)(F)F

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
633.20378060

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
13  20  8
13  26  8
15  19  3
20  21  8
21  23  8
23  24  8
24  26  8
27  32  8
27  33  8
28  34  8
28  37  8
32  35  8
33  36  8
34  39  8
35  38  8
36  38  8
37  41  8
39  44  8
41  44  8

$$$$