1133996
  -OEChem-06192423162D

 22 23  0     0  0  0  0  0  0999 V2000
    9.5755    0.6811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.9120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -0.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    1.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210   -0.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1133996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIABkAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgYQAAAACAuF1kCxkZLIEAisASVydACD8KlhCjlJiDwwJJjIIKKgmRHEIAhokQIoiCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-(2-thienyl)thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(4-thiophen-2-yl-2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-(2-thienyl)thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7ClN2OS2/c10-4-8(13)12-9-11-6(5-15-9)7-2-1-3-14-7/h1-3,5H,4H2,(H,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MOSQPGNLODTNJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
257.9688329

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7ClN2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C2=CSC(=N2)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C2=CSC(=N2)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.9688329

> <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>
11  12  8
12  13  8
2  10  8
2  9  8
3  13  8
3  8  8
5  7  8
5  9  8
7  10  8
8  11  8

$$$$
