68066
  -OEChem-09272320482D

 45 46  0     0  0  0  0  0  0999 V2000
    5.1350   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAijSiAACCAAkIAAAiAEGCMgMJzaGNRqCe2Cl4BUIuQeI7vzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 3-formyl-2,4-dihydroxy-6-methyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-formyl-2,4-dihydroxy-6-methylbenzoic acid (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methoxycarbonyl-2,5-dimethyl-3-oxidanyl-phenyl) 3-methanoyl-6-methyl-2,4-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-formyl-2,4-dihydroxy-6-methyl-benzoic acid (4-carbomethoxy-3-hydroxy-2,5-dimethyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YLOYKYXNDHOHHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
374.10016753

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O8

> <PUBCHEM_MOLECULAR_WEIGHT>
374.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.10016753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
11  12  8
11  14  8
12  13  8
15  16  8
15  17  8
16  22  8
17  21  8
21  23  8
22  23  8
9  10  8
9  13  8

$$$$