920003
  -OEChem-06192423162D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8423    4.7420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    1.2969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -5.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   -4.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
920003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgYQAAAADA+F3kKzl5LIFAisAyVydACC+KlhKjkJiDQ2LJjMJqKkuRvEMChs0RMIqCeQ0IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-(4-methoxyphenyl)-2-thiazolyl]acetamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O2S/c1-17-9-4-2-8(3-5-9)10-7-18-12(14-10)15-11(16)6-13/h2-5,7H,6H2,1H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
TUHPWXHMMCWTON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
282.0229765

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
282.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.0229765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  12  8
11  13  8
2  14  8
2  15  8
5  15  8
5  8  8
7  10  8
7  9  8
8  14  8
9  12  8

$$$$
