71055419
  -OEChem-04262403562D

 48 51  0     0  0  0  0  0  0999 V2000
   10.1720   -2.7047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665   -0.3646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -3.0898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.1810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076    3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -0.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -2.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6721   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0730   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8256   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0551   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8233   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9765    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9737    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -3.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170   -0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6806   -3.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -2.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    1.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6468   -1.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2761   -3.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1553    1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6273    2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7 32  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  3  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  2  0  0  0  0
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 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  1  0  0  0  0
 20 37  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 31  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71055419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
851

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McBAAAAAAAAAAAAAAAAAAAAAAAAwYIAABYAAAAABQAAAHwQQAAAADAzB2BQwwYLAAAiIAqVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-fluoro-4-oxo-cyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2-fluoro-4-oxo-1-cyclohexa-2,5-dienylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-<I>N</I>-(3,3,3-trifluoropropyl)-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-N-[3,3,3-tris(fluoranyl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-fluoro-4-keto-cyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16F4N2O2S/c24-17-12-14(30)6-7-15(17)21-16-3-1-2-4-19(16)32-20-8-5-13(11-18(20)29-21)22(31)28-10-9-23(25,26)27/h1-8,11-12,29H,9-10H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
UMGVWWDSMBTTDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
460.08686158

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16F4N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3F)NC4=C(S2)C=CC(=C4)C(=O)NCCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3F)NC4=C(S2)C=CC(=C4)C(=O)NCCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.08686158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  1
11  13  8
11  15  8
12  14  8
12  20  8
13  18  8
14  21  8
15  17  8
17  19  8
18  19  8
20  27  8
21  28  8
27  28  8

$$$$