21462300
  -OEChem-06192423192D

 25 26  0     0  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
    5.2619   -1.5344    0.0000 N   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
    3.7320   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7296    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
    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  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21462300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQQAAADAjB3gQwgdLAAACsAyVyUACDABAgAABImLg4RNgIYKKAkZGUIAxglgCIyIcQgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,2-benzothiazol-3-ylmethyl)prop-2-enamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,2-benzothiazol-3-ylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2OS/c1-2-11(14)12-7-9-8-5-3-4-6-10(8)15-13-9/h2-6H,1,7H2,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WGWFYEHDFFHFRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
218.05138412

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
218.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=NSC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=NSC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.05138412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  3  8
1  8  8
10  12  8
11  12  8
3  6  8
5  6  8
5  8  8
5  9  8
8  10  8
9  11  8

$$$$
