45038707
  -OEChem-05102415442D

 54 56  0     1  0  0  0  0  0999 V2000
    5.3788   -2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8786    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -4.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    1.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.2858    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1327    3.9962    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.4582    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -3.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -4.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -3.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   -3.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -2.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -2.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358   -1.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -2.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  8  7  1  1  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  3  40   2  41   2  42   2
M  END
> <PUBCHEM_COMPOUND_CID>
45038707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQAAAADCzBmAYyBoLABACIAqFSEAKCCAAgIAAAiIBOiMgNJyKEsR6EMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trideuterio-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trideuterio-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trideuterio-<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2,2,2-trideuterio-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-trideuterio-N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trideuterio-N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
IAKHMKGGTNLKSZ-AVSFSGARSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
402.18701776

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.18701776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  17  8
12  13  8
12  16  8
13  15  8
14  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  20  8
21  24  8
23  24  8
8  7  5

$$$$