60360294
  -OEChem-05112404592D

 39 41  0     1  0  0  0  0  0999 V2000
    8.9962    3.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60360294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgYQAAAADCrF2CSwAYLAAAqIAiFSEHDCAAAgDRAIiJkIBogIIDKhlxGEIAhglgCoiAcYiICOBAAAAAAEAAAIAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-1-benzothiopyran-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-<I>N</I>-(1,1-dioxo-3,4-dihydro-2<I>H</I>-thiochromen-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-chlorophenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-N-(1,1-diketo-3,4-dihydro-2H-thiochromen-4-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClNO3S/c18-13-7-5-12(6-8-13)11-17(20)19-15-9-10-23(21,22)16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XWBNMJZFKSYDLW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
349.0539422

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)CC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)CC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.0539422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  6  3

$$$$