132326929
  -OEChem-06192423302D

 36 37  0     1  0  0  0  0  0999 V2000
    6.4103   -0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.0116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4103    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgAQAAAADCzBmAYyBsLABECIAqFSEACCCAAkIAAIiIGODMgOJjKEtTuHOSjk1hGYqYfa/f/egQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(5-methoxy-3-methyl-benzofuran-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(5-methoxy-3-methyl-2-benzofuranyl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(5-methoxy-3-methyl-benzofuran-2-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17NO3/c1-5-14(17)16-10(3)15-9(2)12-8-11(18-4)6-7-13(12)19-15/h5-8,10H,1H2,2-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
NAHLVKRUSBIRKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
259.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.30

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

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

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  5  8
1  9  8
12  14  8
13  15  8
14  15  8
5  7  8
6  10  3
7  8  8
8  12  8
8  9  8
9  13  8

$$$$
