58538893
  -OEChem-05092411152D

 69 72  0     1  0  0  0  0  0999 V2000
   11.5980    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.4592    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2000    0.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4592    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8641    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    2.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    2.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -0.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    1.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    2.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    3.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362   -0.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    1.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9271   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8670    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7101    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 55  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58538893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethyl-1-piperidyl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-ethylidene-N-[3-(2-ethyl-1-piperidinyl)propyl]-3-oxo-4-(phenylmethyl)-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-4-benzyl-2-ethylidene-<I>N</I>-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxidanylidene-4-(phenylmethyl)-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidino)propyl]-3-keto-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35N3O2S/c1-3-23-13-8-9-17-30(23)18-10-16-29-27(32)22-14-15-26-24(19-22)31(28(33)25(4-2)34-26)20-21-11-6-5-7-12-21/h4-7,11-12,14-15,19,23H,3,8-10,13,16-18,20H2,1-2H3,(H,29,32)/b25-4-

> <PUBCHEM_IUPAC_INCHIKEY>
KMXBZHVWLSKBEV-UJOWUYHQSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
477.24499854

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
477.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC)C(=O)N3CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)S/C(=C\C)/C(=O)N3CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.24499854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  20  8
18  22  8
19  20  8
19  21  8
21  24  8
22  24  8
27  28  8
27  29  8
28  31  8
29  32  8
31  33  8
32  33  8
7  12  3

$$$$