10573335
  -OEChem-04192416192D

 54 56  0     1  0  0  0  0  0999 V2000
    5.3788   -1.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.6874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8786    1.6874    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    7.5021    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -3.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    2.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    1.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    0.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    4.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    4.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -3.2229    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -3.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -2.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -4.3156    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -3.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -3.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -2.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358   -1.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.4213    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
  7  8  1  0  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   9  14  43   3  46   3
M  END
> <PUBCHEM_COMPOUND_CID>
10573335

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[9-keto-3,10-dimethoxy-1,2-bis(tritiomethoxy)-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)/i4T,5T,8+2

> <PUBCHEM_IUPAC_INCHIKEY>
IAKHMKGGTNLKSZ-WASKAUGRSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
405.18787800

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <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>
[3H]COC1=C(C=C2C[14CH2]C(C3=CC(=O)C(=CC=C3C2=C1OC[3H])OC)NC(=O)C)OC

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.18787800

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-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  3

$$$$