60157289
  -OEChem-05042400332D

 77 81  0     1  0  0  0  0  0999 V2000
    4.0000   -3.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282   -0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -2.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5923    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282    0.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0622   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5074    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6930    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8221    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4561   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    0.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    1.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6636   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1995    0.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0730    2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150    2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5903    1.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4765    3.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8492   -1.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356   -1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    2.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822   -2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5524    4.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
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  9 29  2  0  0  0  0
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 16 47  1  0  0  0  0
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 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  6  0  0  0
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 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  0  0  0  0
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 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 36  1  0  0  0  0
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 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OYAAAAAAAAAAAAAAAAAAAaIAAAA8QIAAAAAAAACBwAAAHwAQAAAADxzhmBYyDIPABECIAq3S2ACCCAAkIgAIiIGODMgOJj6EtTuHOSjn9hGYqYed30LPAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>S</I>)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H35F3N2O6/c1-19-30(29(39)40-2)16-22(14-27(37)35-17-20-7-5-10-23(13-20)31(32,33)34)28(38)36(18-24-11-6-12-41-24)26(30)15-25(42-19)21-8-3-4-9-21/h5-7,10-13,15,19,21-22,25H,3-4,8-9,14,16-18H2,1-2H3,(H,35,37)/t19-,22+,25-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNRAAYKDRKNNQW-FQKHJSHISA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
588.24472133

> <PUBCHEM_MOLECULAR_FORMULA>
C31H35F3N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
588.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)NCC5=CC(=CC=C5)C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C3CCCC3)CC4=CC=CO4)CC(=O)NCC5=CC(=CC=C5)C(F)(F)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
588.24472133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  25  6
14  44  5
15  26  6
20  27  6
30  32  8
32  34  8
34  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
40  41  8
8  30  8
8  35  8

$$$$