132317459
  -OEChem-06192423282D

 28 29  0     1  0  0  0  0  0999 V2000
    4.6783   -2.3391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    2.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgQQAAAADQDF2ASwAYLAAAiIAiFSEACCAAAgCBAIiJgIAMgIICKgkRGEIAAglgCoiIcQgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,3-dihydrobenzothiophen-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,3-dihydro-1-benzothiophen-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,3-dihydrobenzothiophen-3-ylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NOS/c1-2-12(14)13-7-9-8-15-11-6-4-3-5-10(9)11/h2-6,9H,1,7-8H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HOIAHBFJUZOQJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
219.07178521

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
219.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1CSC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1CSC2=CC=CC=C12

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.07178521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  12  8
11  12  8
4  7  3
5  8  8
5  9  8
8  10  8
9  11  8

$$$$
