71453994
  -OEChem-04262420502D

 69 72  0     1  0  0  0  0  0999 V2000
    5.8301   -6.1401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.4081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.1401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.4081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2259    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.7647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9641    4.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    5.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    4.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    5.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    3.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    6.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -2.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -2.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 41  1  0  0  0  0
 13  8  1  1  0  0  0
  8 50  1  0  0  0  0
  9 21  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 49  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  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
 27 33  2  0  0  0  0
 27 35  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 63  1  0  0  0  0
 35 40  2  0  0  0  0
 35 64  1  0  0  0  0
 38 41  2  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 41  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71453994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAACAAADhzhmh4/8JMIEgCoAjd3dACCgCkxEiAJ2CE4dJiKcHLAnZGUYAhqhgLYyCcYiMCPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H28F7N3O2/c1-16-9-20(30)5-6-22(16)23-13-25(39-8-7-21(40)15-39)37-14-24(23)38(4)26(41)27(2,3)17-10-18(28(31,32)33)12-19(11-17)29(34,35)36/h5-6,9-14,21,40H,7-8,15H2,1-4H3/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HCGIROBRNBTDFG-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
583.20697428

> <PUBCHEM_MOLECULAR_FORMULA>
C29H28F7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
583.5

> <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)N4CCC(C4)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)C(F)(F)F)N4CC[C@@H](C4)O

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
583.20697428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  17  8
12  26  8
17  19  8
19  23  8
20  28  8
20  29  8
22  23  8
22  26  8
27  33  8
27  35  8
28  31  8
29  32  8
31  34  8
32  34  8
33  38  8
35  40  8
38  41  8
40  41  8
13  8  5

$$$$