70458108
  -OEChem-05092410002D

 60 63  0     1  0  0  0  0  0999 V2000
   15.0506    2.0288    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   11.5243   -0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506    3.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7826    0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506    0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3845    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3845    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2906    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -0.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    0.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597   -0.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    0.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0492    0.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521    0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -2.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2978   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    1.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2978    2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5272    1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1286    2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 20  2  0  0  0  0
  4 31  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 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  7 60  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 51  1  0  0  0  0
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 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQQAAAADAzF2ASwwYPAAAqIAqVSUEDCAAAlChAIiB0IZMgIYDLglZGUIQhglADoyYcciMCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O3S/c28-22(19-10-11-23-21(17-19)25-24(29)18-31(23)30)9-5-2-6-12-26-13-15-27(16-14-26)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18H2,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UNIKHHZYRVIVGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
439.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.19296297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  30  3
15  18  8
15  19  8
18  22  8
19  23  8
21  26  8
21  28  8
22  24  8
23  24  8
25  26  8
25  27  8
27  29  8
28  29  8

$$$$