168246
  -OEChem-05142400092D

 67 63  0     0  0  0  0  0  0999 V2000
    8.8070    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9720    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9375    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6620    9.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   10.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   10.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    9.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 53  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 67  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICCAAABgCIAiDSCAAAAAAAAAAIAAEAAEABFAAAIQACQAAEAAADMIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid;2-methyl-2-propenoic acid 2-hydroxyethyl ester;2-methyl-2-propenoic acid methyl ester;2-propenoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid butyl ester;methacrylic acid;2-methylacrylic acid 2-hydroxyethyl ester;2-methylacrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O2.C6H10O3.C5H8O2.C4H6O2/c1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
PNQFAMLTIFXYGJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
444.23593272

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O9

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC.CC(=C)C(=O)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC.CC(=C)C(=O)OCCO

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.23593272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$