60001391
  -OEChem-05072418092D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.6206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60001391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADACB2AgwgYLAAAiMAiFSUACDAIBlCBkAiBEARMgIIDrg1JGEIYhghADoyccYiMCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-(2,4,5-trifluorophenyl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2,4,5-tris(fluoranyl)phenyl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3N2O2S/c17-9-6-11(19)10(18)5-8(9)15(23)21-16-13(14(20)22)7-3-1-2-4-12(7)24-16/h5-6H,1-4H2,(H2,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WSHXJVBIONMARP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
354.06498332

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3F)F)F)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3F)F)F)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.06498332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  14  8
1  16  8
12  14  8
12  15  8
15  16  8
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$