132306444
  -OEChem-06192423272D

 32 33  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBgAAAHgQQAAAACAjB1gQAgRLIEAisASVyVACA8KBhCDgIGJQ4QEgAIAJg0ACEAAAglgDoSIMQAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2OS/c1-2-11(15)13-8-7-12-14-9-5-3-4-6-10(9)16-12/h2H,1,3-8H2,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
GGXKFLUOWCOJDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
236.09833431

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
236.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCCC1=NC2=C(S1)CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCCC1=NC2=C(S1)CCCC2

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.09833431

> <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  11  8
1  9  8
3  10  8
3  11  8
9  10  8

$$$$
