44143837
  -OEChem-04262414132D

 56 60  0     0  0  0  0  0  0999 V2000
   14.1988    1.2351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -2.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -4.2349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -2.4990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -3.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -3.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7349    1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4669    1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6067    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1873    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0474    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1641    4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0359    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055   -2.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111   -2.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    0.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -0.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601   -0.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601   -2.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0074    0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -3.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -1.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2365    2.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -4.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -2.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7635    4.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5879    2.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1570    4.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5692    4.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 39  1  0  0  0  0
  8 16  2  0  0  0  0
  9 26  2  0  0  0  0
 10 33  1  0  0  0  0
 10 39  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 54  1  0  0  0  0
 37 38  2  0  0  0  0
 37 55  1  0  0  0  0
 38 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYBEAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAHwYQAAAADAbB2DQwB4LABAqIAqFSEHDCCAAkLRAIiJkODsgMJjKltxuEMShkxhGoqYedyPCO4AAAgAAVAADAAAEAACoAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]-1-thioxanthenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-chlorophenyl)methyl]-9,10,10-trioxo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-chlorophenyl)methyl]-9,10,10-tris(oxidanylidene)-6-[4-(trifluoromethyloxy)phenyl]thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chlorobenzyl)-9,10,10-triketo-6-[4-(trifluoromethoxy)phenyl]thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H17ClF3NO5S/c29-22-6-2-1-4-18(22)15-33-27(35)21-5-3-7-23-25(21)26(34)20-13-10-17(14-24(20)39(23,36)37)16-8-11-19(12-9-16)38-28(30,31)32/h1-14H,15H2,(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
DJDOURNTDXYZQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
571.0468060

> <PUBCHEM_MOLECULAR_FORMULA>
C28H17ClF3NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
572.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC(=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CNC(=O)C2=C3C(=CC=C2)S(=O)(=O)C4=C(C3=O)C=CC(=C4)C5=CC=C(C=C5)OC(F)(F)F)Cl

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
571.0468060

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
12  15  8
12  18  8
13  14  8
13  20  8
14  17  8
15  21  8
17  23  8
18  19  8
19  22  8
20  24  8
21  22  8
23  24  8
25  27  8
25  28  8
27  31  8
28  32  8
30  34  8
30  35  8
31  33  8
32  33  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$