54645986
  -OEChem-05142408092D

 55 58  0     1  0  0  0  0  0999 V2000
    8.3780    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001   -3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6597    1.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0356   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.4883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0562   -0.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3507    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549   -2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0128   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -0.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -1.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803    1.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954   -1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    3.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335    3.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -1.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1942   -3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -3.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5591   -2.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3964   -1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -2.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.7728    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  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  6  0  0  0
 11 32  1  0  0  0  0
 12 15  1  6  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54645986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8SIAAAAAAAEgBAAAAHgAACAAADRzhmAYyxoMABgCIAiVSUACCCAAhIgAIiAEObIgPNjbEsZuHeCjn5hHb6Af4+P+OgEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(4-morpholinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>,3<I>S</I>,4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4<I>a</I>,9<I>a</I>-tetrahydro-1<I>H</I>-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone

> <PUBCHEM_IUPAC_NAME>
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N2O5/c1-21(2)13-3-4-17-15(9-13)16-10-14(26-18(12-23)20(16)27-17)11-19(24)22-5-7-25-8-6-22/h3-4,9,14,16,18,20,23H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DDTRWXBYMDYHEQ-PFSLXQJOSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
376.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  6
12  15  6
13  14  8
13  17  8
14  18  8
17  20  8
18  21  8
20  21  8
8  28  6
9  29  6

$$$$