126832354
  -OEChem-06192423272D

 30 31  0     1  0  0  0  0  0999 V2000
    5.5321   -1.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3030    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  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  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  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>
126832354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgQQAAAADCjF2ASwAILAAAqIAiFSEHDCAAAgABAIiIAIBMgIICKgkRGEIAhglgCoiIcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2-dioxo-3,4-dihydro-1H-2-benzothiopyran-4-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2-dioxo-3,4-dihydro-1<I>H</I>-isothiochromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,2-bis(oxidanylidene)-3,4-dihydro-1H-isothiochromen-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2-diketo-3,4-dihydro-1H-isothiochromen-4-yl)acrylamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
GIDVIXWIXCMGSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
251.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CS(=O)(=O)CC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CS(=O)(=O)CC2=CC=CC=C12

> <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>
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  13  8
12  14  8
13  14  8
6  5  3
9  10  8
9  11  8

$$$$
