54592464
  -OEChem-06192423232D

 24 25  0     0  0  0  0  0  0999 V2000
    8.2619   -1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgYAAAAACAuB1kQz0bMIEAisASVydACD8KlhCjhJmDw4ZJjIIKLgmZHEIAhogwJIyCcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzothiazol-2-yl)-2-chloro-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzothiazol-2-yl)-2-chloro-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzothiazol-2-yl)-2-chloro-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzothiazol-2-yl)-2-chloranyl-N-methyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzothiazol-2-yl)-2-chloro-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9ClN2OS/c1-13(9(14)6-11)10-12-7-4-2-3-5-8(7)15-10/h2-5H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DKHPUSRJYYCQLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
240.0124118

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9ClN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
240.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=NC2=CC=CC=C2S1)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=NC2=CC=CC=C2S1)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.0124118

> <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>
10  14  8
13  14  8
2  6  8
2  7  8
5  6  8
5  8  8
7  8  8
7  9  8
8  10  8
9  13  8

$$$$
