11239232
  -OEChem-05072400372D

 76 79  0     1  0  0  0  0  0999 V2000
    8.0622    1.1478    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3660   -4.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.3522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -6.7182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    3.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6478    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5519    4.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11239232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIQCAAADirhmjY/8JPIEgCoAjd3dACCgCkxFyAJ2KE4dpiKcHLB35GUYAhslgLYyCe4mMKPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31ClF6N4O3/c1-17(44)40-21-12-22(16-43)42(15-21)27-13-24(23-7-5-6-8-25(23)32)26(14-39-27)41(4)28(45)29(2,3)18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h5-11,13-14,21-22,43H,12,15-16H2,1-4H3,(H,40,44)

> <PUBCHEM_IUPAC_INCHIKEY>
NOFLTIYVXNXEOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
656.1988875

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31ClF6N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
657.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1CC(N(C1)C2=NC=C(C(=C2)C3=CC=CC=C3Cl)N(C)C(=O)C(C)(C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1CC(N(C1)C2=NC=C(C(=C2)C3=CC=CC=C3Cl)N(C)C(=O)C(C)(C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CO

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
656.1988875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <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>
16  12  3
13  20  8
13  26  8
15  19  3
20  21  8
21  23  8
23  24  8
24  26  8
29  36  8
29  37  8
30  34  8
30  35  8
34  38  8
35  39  8
36  41  8
37  42  8
38  40  8
39  40  8
41  45  8
42  45  8

$$$$