16227666
  -OEChem-06192423182D

 23 24  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  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
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABEAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAFgBgAAAHgYAAAAADAPF2ESwAYMAAAiMAiFSEACDAIAgCBBIiBgIBIhIICKgkRHEAAhghgCoiAcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(6,7-dihydro-4<I>H</I>-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10ClNOS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
QSRTWFRGDFZQPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
215.0171628

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
215.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1SC=C2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1SC=C2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
48.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.0171628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
2  12  8
2  9  8
8  10  8
8  9  8

$$$$
