53312025
  -OEChem-05072413112D

 54 56  0     1  0  0  0  0  0999 V2000
    5.3788   -2.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8786    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    1.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    4.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -3.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -3.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -4.1023    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.2620    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.2375   -3.2401    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -1.5873    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -2.4160    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.5358   -1.3009    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.4749    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  6  46   2  47   2  48   2  49   2  50   2  51   2
M  END
> <PUBCHEM_COMPOUND_CID>
53312025

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(7S)-9-keto-1,10-dimethoxy-2,3-bis(trideuteriomethoxy)-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/i3D3,4D3

> <PUBCHEM_IUPAC_INCHIKEY>
IAKHMKGGTNLKSZ-QKRCUPLLSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
405.20584799

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <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])OC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)OC)NC(=O)C)OC)OC([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.20584799

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <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

$$$$