54646735
  -OEChem-05072405292D

 57 60  0     1  0  0  0  0  0999 V2000
   13.3044   -0.2002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537   -3.9996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    1.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    2.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488    3.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -0.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -0.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    1.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6597    2.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0356    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    2.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0562    0.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3507    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0128   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9918   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3664   -3.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6580   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3453   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    0.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -0.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803    2.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -0.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    3.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    3.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335    3.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738   -1.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -1.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0932   -2.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7584   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 33  1  6  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  6  0  0  0
 12 36  1  0  0  0  0
 13 16  1  6  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54646735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEgBQAAAHwAQCAAADRzhmA4yxoPABgCIAiVSUACCCAAhIgAIiIEObIgNNjbEsZuGeCjn9hHL6Af4+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]-N-[(2,5-difluorophenyl)methyl]acetamide

> <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]-N-[(2,5-difluorophenyl)methyl]acetamide

> <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]-<I>N</I>-[(2,5-difluorophenyl)methyl]acetamide

> <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]-N-[(2,5-difluorophenyl)methyl]acetamide

> <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]-N-[[2,5-bis(fluoranyl)phenyl]methyl]ethanamide

> <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]-N-(2,5-difluorobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26F2N2O4/c1-27(2)15-4-6-20-17(8-15)18-9-16(30-21(12-28)23(18)31-20)10-22(29)26-11-13-7-14(24)3-5-19(13)25/h3-8,16,18,21,23,28H,9-12H2,1-2H3,(H,26,29)/t16-,18-,21-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PXUWSZVSXCWDJI-DJTDUFQSSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
432.18606364

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26F2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=C(C=CC(=C4)F)F

> <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)NCC4=C(C=CC(=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.18606364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  33  6
12  17  6
13  16  6
14  15  8
14  18  8
15  19  8
18  20  8
19  22  8
20  22  8
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8
9  32  6

$$$$