70910326
  -OEChem-04252404312D

 39 40  0     0  0  0  0  0  0999 V2000
    5.1350   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70910326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMNzKENRqAcCAlwBEIuAeIyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-[3-(hydroxymethyl)-4-methoxy-phenyl]phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-[3-(hydroxymethyl)-4-methoxy-phenyl]phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(4-methoxy-3-methylol-phenyl)phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c1-20-16-7-6-14(10-15(16)11-18)13-5-3-4-12(8-13)9-17(19)21-2/h3-8,10,18H,9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NNOFBJATSDEFIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CC=CC(=C2)CC(=O)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CC=CC(=C2)CC(=O)OC)CO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  15  8
12  15  8
13  17  8
16  17  8
5  10  8
5  11  8
6  13  8
6  9  8
7  16  8
7  9  8
8  10  8
8  12  8

$$$$