71453502
  -OEChem-04182406242D

 57 60  0     0  0  0  0  0  0999 V2000
   11.1388    0.3587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6029    1.3587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -2.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708   -1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -1.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -1.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -1.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369    2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048    2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -3.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -3.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -3.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -2.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3860   -2.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370    0.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3860    1.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078    0.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679    1.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2738    3.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679    3.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8708    3.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71453502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAACxQAAAHwQQAAAADAjB2AwwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-N-[2-(1-azepanyl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-<I>N</I>-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylidene]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-N-[2-(azepan-1-yl)ethyl]-2-(2-fluorobenzylidene)-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26FN3O2S/c25-19-8-4-3-7-17(19)16-22-24(30)27-20-15-18(9-10-21(20)31-22)23(29)26-11-14-28-12-5-1-2-6-13-28/h3-4,7-10,15-16H,1-2,5-6,11-14H2,(H,26,29)(H,27,30)/b22-16-

> <PUBCHEM_IUPAC_INCHIKEY>
XPJCVUIUHLEGDN-JWGURIENSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
439.17297642

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4F)C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4F)/C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.17297642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  18  8
17  20  8
18  19  8
19  21  8
20  22  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$