70483729
  -OEChem-05072423252D

 54 57  0     1  0  0  0  0  0999 V2000
   13.3185    2.0254    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.7922   -0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    3.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506    0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    0.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -1.5939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -0.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.9919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    0.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    0.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -2.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -0.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    1.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7951    1.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3966    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185   -0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  4 29  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  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>
70483729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQQAAAADAzF2ASwwYPAAAqIAqVSUEDCAAAlChAIiB0IZMgIYDLglZGUIQhglADoyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-oxo-6-[1-oxo-4-(4-phenyl-1-piperazinyl)butyl]-4H-1lambda4,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4<I>H</I>-1&lambda;<SUP>4</SUP>,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_NAME>
1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanylidene-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-keto-6-[4-(4-phenylpiperazino)butanoyl]-4H-1lambda4,4-benzothiazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c26-20(17-8-9-21-19(15-17)23-22(27)16-29(21)28)7-4-10-24-11-13-25(14-12-24)18-5-2-1-3-6-18/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UYIUUSKDGMOJES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <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>
1  28  3
14  17  8
14  18  8
17  20  8
18  21  8
19  23  8
19  25  8
20  26  8
21  26  8
22  23  8
22  24  8
24  27  8
25  27  8

$$$$