60157302
  -OEChem-04242420152D

 71 75  0     1  0  0  0  0  0999 V2000
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    7.0468   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5769    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    0.1696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8067   -1.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0468   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4920    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1583    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6549    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4497   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9950   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0576    1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5749    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    1.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204    2.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4611    2.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9612   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338   -2.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -1.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -2.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    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 32  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 35  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
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  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 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  1  0  0  0
 12 24  1  6  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  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 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 33  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
862

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeJEAAAsQAAAAAAAAACBgAAAHgAAAAAADxzhkAYyDIMABECIAK3S2ACCCAAkIgAIiAGODMgOJj6EtTuHGSjn5hGYqYed3wLPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-yl-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-pyrrolidinyl)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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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-pyrrolidino-ethyl)-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36N2O6/c1-18-27(26(32)33-2)16-20(14-24(30)28-11-5-6-12-28)25(31)29(17-21-10-7-13-34-21)23(27)15-22(35-18)19-8-3-4-9-19/h7,10,13,15,18-20,22H,3-6,8-9,11-12,14,16-17H2,1-2H3/t18-,20+,22-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFWLFXQWNRPAAW-NPDDUZGJSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
484.25733687

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCCC5)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)N5CCCC5)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.25733687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  37  5
12  24  6
15  23  6
27  33  8
33  34  8
34  35  8
6  27  8
6  35  8
9  22  6

$$$$