9821754
  -OEChem-09272320522D

 46 49  0     0  0  0  0  0  0999 V2000
    3.3654    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9821754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAEgBQAAAGgAACAAADASgmAMyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdNzKENRqgcSIlwBUOuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-4-(7-methoxy-5-methylol-1,3-benzodioxol-4-yl)-piperonylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KXMTXZACPVCDMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
390.09508215

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
390.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.09508215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
11  15  8
12  16  8
13  18  8
14  17  8
15  21  8
16  19  8
17  20  8
18  19  8
20  21  8

$$$$