60157030
  -OEChem-05082423022D

 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
   10.2702   -2.0409    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
    8.0916    3.8933    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
   11.4561   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8221   -0.6359    0.0000 C   0  0  2  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
   11.6183   -2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917   -1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.1962   -0.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7282    0.9196    0.0000 C   0  0  2  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
    9.9282   -1.1012    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
   12.5923    1.4229    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
   13.4602    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4229    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
    7.2826    2.4920    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
    6.6135    3.2352    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
    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
   11.8176   -0.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333   -2.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9221   -2.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8620   -2.1662    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
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    7.6592    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2657    0.6106    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
   13.1280    1.7350    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
   13.1523    0.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9984    0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682    1.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2084    2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    3.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685    2.4205    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
    5.5981   -1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    1.8856    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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    6.8613    4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5970   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
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  7 23  2  0  0  0  0
  8 30  1  0  0  0  0
  8 35  1  0  0  0  0
  9 29  2  0  0  0  0
 10 18  1  0  0  0  0
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 10 26  1  0  0  0  0
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 16 47  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 25  1  6  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  6  0  0  0
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 21 53  1  0  0  0  0
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 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OYAAAAAAAAAAAAAAGAAAASAAAAA8QIAAAAAAAACBwAAAHwAQAAAADxzhmBYyDIPABECIAq3S2ACCCAAkIgAIiIGODMgOJj6EtTuHOSjn9hGYqYed38LPAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR,5R,7S)-5-cyclopropyl-1-(2-furylmethyl)-7-isopropyl-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)-5-cyclopropyl-1-(2-furanylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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>)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H35F3N2O6/c1-18(2)24-14-25-30(29(39)40-3,27(42-24)20-9-10-20)15-21(28(38)36(25)17-23-8-5-11-41-23)13-26(37)35-16-19-6-4-7-22(12-19)31(32,33)34/h4-8,11-12,14,18,20-21,24,27H,9-10,13,15-17H2,1-3H3,(H,35,37)/t21-,24+,27+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIVMQYICQJSNQY-TWMKSJLASA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
588.24472133

> <PUBCHEM_MOLECULAR_FORMULA>
C31H35F3N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
588.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)(C(O1)C5CC5)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC4=CC(=CC=C4)C(F)(F)F)([C@H](O1)C5CC5)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>
13  44  5
14  22  6
19  25  6
20  24  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

$$$$