60361927
  -OEChem-04232410072D

 36 38  0     1  0  0  0  0  0999 V2000
    7.2641    1.6830    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
    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    0.6830    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
    4.6660    2.1830    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
    4.6660    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.6830    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
    4.1291    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60361927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgYQAAAADCrF2CSwAYLAAAqIAiFSEHDCAAAkDRAIiJkIBsgIIDKhlxGEIQhglgCojYcYiICOAAAAAAAFAAAAAAAAAAoAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14ClNO3S/c17-13-7-3-1-5-11(13)16(19)18-14-9-10-22(20,21)15-8-4-2-6-12(14)15/h1-8,14H,9-10H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WSRPXNDIKRRSDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
335.0382922

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
335.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.0382922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
13  15  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  6  3

$$$$