132317587
  -OEChem-06192423292D

 26 27  0     0  0  0  0  0  0999 V2000
    8.1424    0.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360   -1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAiB1gIywbLIFAisASVyVACD8KBhCjhImDwwZNgIIKLgkZGEIAxglADIyIcQAAAAAACAACAAAQAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methoxy-1,3-benzothiazol-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxy-1,3-benzothiazol-6-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxy-1,3-benzothiazol-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxy-1,3-benzothiazol-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxy-1,3-benzothiazol-6-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-methoxy-1,3-benzothiazol-6-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O2S/c1-3-10(14)12-7-4-5-8-9(6-7)16-11(13-8)15-2/h3-6H,1H2,2H3,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
BYEJSBJVYDIWAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
234.04629874

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
234.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC2=C(S1)C=C(C=C2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC2=C(S1)C=C(C=C2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.04629874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1  12  8
1  6  8
10  11  8
4  12  8
4  7  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$
