18175343
  -OEChem-04262423212D

 40 40  0     0  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18175343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methyl-1-oxoprop-2-enoxy)butoxy-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methacryloyloxybutoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O6/c1-11(2)15(19)21-9-5-6-10-22-16(20)13-8-4-3-7-12(13)14(17)18/h3-4,7-8H,1,5-6,9-10H2,2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VVXSZAJZGXOIID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
306.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
306.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)OCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)OCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  14  8
13  15  8
14  17  8
15  18  8
17  18  8

$$$$