70116152
  -OEChem-05092403452D

 43 42  0     0  0  0  0  0  0999 V2000
    3.1350    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   10.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    7.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70116152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoLABACIAiFSEACCCAAgIAAIiIAOiMgNJiKEMRqAMCIk1hGKqIeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dimethoxy-4-vinyl-benzene;N-isopropylprop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethenyl-1,2-dimethoxybenzene;N-propan-2-yl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethenyl-1,2-dimethoxybenzene;<I>N</I>-propan-2-ylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
4-ethenyl-1,2-dimethoxybenzene;N-propan-2-ylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethenyl-1,2-dimethoxy-benzene;N-propan-2-ylprop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dimethoxy-4-vinyl-benzene;N-isopropylacrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2.C6H11NO/c1-4-8-5-6-9(11-2)10(7-8)12-3;1-4-6(8)7-5(2)3/h4-7H,1H2,2-3H3;4-5H,1H2,2-3H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
PHIQSMCQXKTFCE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
277.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
277.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C=C.COC1=C(C=C(C=C1)C=C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C=C.COC1=C(C=C(C=C1)C=C)OC

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  14  8
8  10  8
8  11  8
9  11  8
9  13  8

$$$$