132327064
  -OEChem-06192423302D

 30 31  0     0  0  0  0  0  0999 V2000
    9.0084   -0.9266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010   -1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -0.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529    0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgQQAAAADADF2ASwAYLAAAqIAiFSEHDCAAAgCBAIiJgIBMgIICKgkRGEIAhglgCoiIcQgMAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1,1-dioxo-2,3-dihydrobenzothiophen-5-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophen-5-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1,1-diketo-2,3-dihydrobenzothiophen-5-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO3S/c1-2-12(14)13-8-9-3-4-11-10(7-9)5-6-17(11,15)16/h2-4,7H,1,5-6,8H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
KPLYUKXINWVRSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
251.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=CC2=C(C=C1)S(=O)(=O)CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=CC2=C(C=C1)S(=O)(=O)CC2

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$
