56465373
  -OEChem-05072409242D

 55 58  0     1  0  0  0  0  0999 V2000
   10.6882    2.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  7 53  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  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 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56465373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-methyl-1-piperazinyl)-1-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-N-[2-(4-methylpiperazino)-1-phenyl-ethyl]-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O2S/c1-25-9-11-26(12-10-25)14-19(16-5-3-2-4-6-16)24-22(28)17-7-8-20-18(13-17)23-21(27)15-29-20/h2-8,13,19H,9-12,14-15H2,1H3,(H,23,27)(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OZKJONJGYBFSRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
410.17764726

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17764726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  10  3
14  16  8
14  17  8
16  20  8
17  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  27  8
25  26  8
26  27  8

$$$$