100064
  -OEChem-04252409142D

 56 58  0     1  0  0  0  0  0999 V2000
    5.3788   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777   -1.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.3783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8786    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0080    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0450   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8368   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4372    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8886    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1327    4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
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  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
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  8 37  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHgAQAAAADCzhmAYCBoLABACIAqlSkAKCCAAkIAAAiIFMiMgNJzaEtR6EMWIl9hWKqYea/P/OoAADCAAYQABAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-formyl-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-formyl-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-formyl-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-formyl-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methanoyl-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-formyl-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO7/c1-12(26)24-17-8-6-14-16(11-25)21(29-3)23(31-5)22(30-4)20(14)13-7-9-19(28-2)18(27)10-15(13)17/h7,9-11,17H,6,8H2,1-5H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JUWAUXATKRGHCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
427.16310214

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

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

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

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.16310214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
13  18  8
14  17  8
15  20  8
16  19  8
17  21  8
18  22  8
19  21  8
20  24  8
22  26  8
24  26  8
9  8  3

$$$$