23725
  -OEChem-05092409392D

 40 42  0     0  0  0  0  0  0999 V2000
    5.9748   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    1.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122    1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    2.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197   -2.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -1.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -2.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -0.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    3.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    2.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    2.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    3.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -1.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9679    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -2.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 20  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAijSiAACCAAkIAAAiAEGiMgNJzaGNRqCe2Kl4BUKuYfK7vzO4QADCAAYQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-1-benzo[b][1,4]benzodioxepincarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-methanoyl-3-methoxy-4,7-dimethyl-9-oxidanyl-6-oxidanylidene-benzo[b][1,4]benzodioxepine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-formyl-9-hydroxy-6-keto-3-methoxy-4,7-dimethyl-benzo[b][1,4]benzodioxepin-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FUCWJKJZOHOLEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
358.06886740

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14O8

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.06886740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  15  8
11  13  8
12  16  8
13  17  8
14  20  8
15  19  8
16  21  8
17  19  8
20  21  8
9  12  8
9  14  8

$$$$