46889690
  -OEChem-04242403572D

 66 69  0     1  0  0  0  0  0999 V2000
    8.0622    1.7259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.3660   -4.4081    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
    5.8301   -6.1401    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
    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
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    6.2731    3.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    4.5981    0.7259    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
    3.7320   -3.7741    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
    6.3301   -1.2741    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
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    4.5981   -5.2741    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
    7.1962   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    9.4651   -1.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 36  1  0  0  0  0
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 13  8  1  1  0  0  0
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  9 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 29  1  0  0  0  0
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 27 57  1  0  0  0  0
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 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46889690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIACAAADh7hmjY/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUYAhqhgLYyCcYiMCPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYDMWSSMUBQXRD-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
585.1617737

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26ClF6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
586.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCC(C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CC[C@@H](C4)O

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
585.1617737

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  18  8
12  26  8
18  21  8
19  27  8
19  28  8
21  23  8
22  23  8
22  26  8
27  31  8
28  32  8
29  34  8
29  35  8
31  33  8
32  33  8
34  38  8
35  39  8
38  40  8
39  40  8
13  8  5

$$$$