842066
  -OEChem-06192423162D

 21 21  0     0  0  0  0  0  0999 V2000
    6.8870   -2.1672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.1807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  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
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
842066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIABEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgYQAAAACAuB1kADkRLIEAisAQVwdAAA8KlBCDkBGBQwQADAAABgCABEAAAIEQJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(4,5-dimethylthiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(4,5-dimethyl-2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(4,5-dimethylthiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9ClN2OS/c1-4-5(2)12-7(9-4)10-6(11)3-8/h3H2,1-2H3,(H,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
BYIWUVZIBZLZOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
204.0124118

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9ClN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
204.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)NC(=O)CCl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)NC(=O)CCl)C

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.0124118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2  6  8
2  8  8
4  7  8
4  8  8
6  7  8

$$$$
