60477180
  -OEChem-05042417022D

 53 56  0     1  0  0  0  0  0999 V2000
   12.4202    2.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    2.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4 29  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60477180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxQAAAHwQQAAAADCjF2AyywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglADoyYcciACOEACAQAAAAQAgAQCAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[cyclohexyl(methyl)amino]-3-fluoro-phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[cyclohexyl(methyl)amino]-3-fluoranyl-phenyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[cyclohexyl(methyl)amino]-3-fluoro-phenyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FN3O2S/c1-26(16-5-3-2-4-6-16)19-9-8-15(12-17(19)23)24-22(28)14-7-10-20-18(11-14)25-21(27)13-29-20/h7-12,16H,2-6,13H2,1H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AUUCUXILECZTMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
413.15732635

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4)F

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.15732635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  24  8
22  26  8
23  24  8
23  25  8
25  27  8
26  27  8

$$$$