67195608
  -OEChem-04252405102D

 67 70  0     1  0  0  0  0  0999 V2000
   10.6603    1.5283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2295   -4.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.4717    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -2.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7429   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.8081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5738   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -3.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -2.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931   -2.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -3.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6019   -2.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688   -4.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
 14  6  1  6  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
  7 50  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  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 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 22 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  2  0  0  0  0
 30 62  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 64  1  0  0  0  0
 36 39  1  0  0  0  0
 36 65  1  0  0  0  0
 37 39  2  0  0  0  0
 37 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIACAAADj7hmj4/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUYAhuhgLYyCfYmMKPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-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-[(2S,4R)-4-hydroxy-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<I>S</I>,4<I>R</I>)-4-hydroxy-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-[(2S,4R)-4-hydroxy-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-[(2S,4R)-2-(hydroxymethyl)-4-oxidanyl-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-[(2S,4R)-4-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28ClF4N3O3/c1-27(2,16-8-17(28(31,32)33)10-18(30)9-16)26(39)35(3)24-13-34-25(36-14-20(38)11-19(36)15-37)12-22(24)21-6-4-5-7-23(21)29/h4-10,12-13,19-20,37-38H,11,14-15H2,1-3H3/t19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIDDGKOXLAHZFV-VQTJNVASSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
565.1755321

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28ClF4N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
566.0

> <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)N4CC(CC4CO)O

> <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)N4C[C@@H](C[C@H]4CO)O

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.1755321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  17  8
10  22  8
12  16  5
17  18  8
18  19  8
19  21  8
21  22  8
24  29  8
24  30  8
25  31  8
25  32  8
29  33  8
30  34  8
31  36  8
32  37  8
33  35  8
34  35  8
36  39  8
37  39  8
14  6  6

$$$$