60157293
  -OEChem-05132418482D

 73 76  0     1  0  0  0  0  0999 V2000
   11.5942   -0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4583    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734    0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    1.6678    0.0000 C   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
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   14.0397    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -2.1592    0.0000 C   0  0  0  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
    8.9282    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    3.1433    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
    6.9795    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4918    2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4563    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    1.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1018    2.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    2.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7152   -2.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016   -1.7662    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
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    9.5388    1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8262    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
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    2.3100   -1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
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  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
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  8 30  1  0  0  0  0
  8 58  1  0  0  0  0
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  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
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 10 16  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
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 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 19  1  0  0  0  0
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 16 44  1  0  0  0  0
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 17 24  1  6  0  0  0
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 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 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60157293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAaIAAAAsQAAAAAAAAACBgAAAHgAQAAAADxzhkAYyDIPABECIAK3S2ACCCAAkIgAIiIGODMgOJj6EtTuHGSjn9hGYqYed3wLPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aR,5R,7S)-3-[2-(butylamino)-2-oxoethyl]-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-2-oxo-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>)-3-[2-(butylamino)-2-oxoethyl]-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38N2O6/c1-4-5-12-28-24(30)14-20-16-27(26(32)33-3)18(2)35-22(19-9-6-7-10-19)15-23(27)29(25(20)31)17-21-11-8-13-34-21/h8,11,13,15,18-20,22H,4-7,9-10,12,14,16-17H2,1-3H3,(H,28,30)/t18-,20+,22-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCFORDQCNUGTSH-NPDDUZGJSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
486.27298694

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)CC1CC2(C(OC(C=C2N(C1=O)CC3=CC=CO3)C4CCCC4)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C[C@H]1C[C@@]2([C@H](O[C@H](C=C2N(C1=O)CC3=CC=CO3)C4CCCC4)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.27298694

> <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  23  6
17  24  6
27  29  8
29  31  8
31  32  8
5  27  8
5  32  8
9  22  6

$$$$