60157299
  -OEChem-05062401092D

 74 78  0     1  0  0  0  0  0999 V2000
    9.8622   -0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7263    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9561   -1.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6414    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5656   -1.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2070    1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8078    1.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3697    2.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    2.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -2.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696   -1.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    3.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  1  0  0  0
 12 24  1  6  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  6  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 34  2  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAaIAAAAsWIAAAAAAAACBgAAAHgAAAAAADxzhkAYyDIMABECIAK3S2ACCCAAkIgAIiAGODMgOJj6EtTuHGSjn5hGYqYed3wLPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-(1-piperidyl)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-(1-piperidinyl)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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-yl-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-piperidino-ethyl)-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38N2O6/c1-19-28(27(33)34-2)17-21(15-25(31)29-12-6-3-7-13-29)26(32)30(18-22-11-8-14-35-22)24(28)16-23(36-19)20-9-4-5-10-20/h8,11,14,16,19-21,23H,3-7,9-10,12-13,15,17-18H2,1-2H3/t19-,21+,23-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JDKXNSSOQHAHJY-HWXBPFMRSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
498.27298694

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCCCC5)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)N5CCCCC5)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.27298694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  38  5
12  24  6
15  23  6
27  34  8
34  35  8
35  36  8
6  27  8
6  36  8
9  22  6

$$$$