44144192
  -OEChem-04192408102D

 60 64  0     0  0  0  0  0  0999 V2000
   11.6027    0.0462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    5.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    4.0575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565    4.0344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -4.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -4.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    0.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -5.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -4.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8592    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7194    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5564    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -5.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -4.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -5.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -5.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -4.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -5.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -4.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   -4.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639   -1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639   -3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9918    1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9731    2.8722    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 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  8 25  2  0  0  0  0
  9 30  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
997

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBEAAAAAAAAAAAAAAAAAAAAAAA8aMECAAAAAACRUAAAHwYQAAAADA7B2DQwwYPAAAqIAqVSUHDCAAAlDxAIiJkIZsgIIDLhl5GEIQxghgDoyYcdicCejAACgCAVAAAYAAUAQCoAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-6-(1-piperidyl)thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-6-(1-piperidinyl)-1-thioxanthenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-6-piperidin-1-ylthioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-trioxo-6-piperidin-1-ylthioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-chloranyl-5-(trifluoromethyl)phenyl]methyl]-9,10,10-tris(oxidanylidene)-6-piperidin-1-yl-thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-chloro-5-(trifluoromethyl)benzyl]-9,10,10-triketo-6-piperidino-thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22ClF3N2O4S/c28-21-10-7-17(27(29,30)31)13-16(21)15-32-26(35)20-5-4-6-22-24(20)25(34)19-9-8-18(14-23(19)38(22,36)37)33-11-2-1-3-12-33/h4-10,13-14H,1-3,11-12,15H2,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
RFRVUCRCTOVLIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
562.0940905

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22ClF3N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
563.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=C(C=CC(=C5)C(F)(F)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=C(C=CC(=C5)C(F)(F)F)Cl

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.0940905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
17  19  8
17  21  8
18  19  8
18  20  8
20  24  8
21  24  8
22  23  8
22  27  8
23  26  8
26  28  8
27  29  8
28  29  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$