59783463
  -OEChem-04192419242D

 48 50  0     0  0  0  0  0  0999 V2000
    4.8830   -5.1132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -2.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    4.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -2.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    3.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -2.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -4.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -4.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -5.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -1.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -2.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -6.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -2.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -6.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -5.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -5.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    3.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    5.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 48  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59783463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQUCAAADAjB2AQwwYNQAAiIAiVSUACCAAAlChAoiB0IZMgIIDLglZGEIQhglgDoyYcYiACOAAAAAAAEAQAAAAAAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-hydroxy-7-(6-oxo-5-benzo[b][1,4]benzothiazepinyl)heptanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanamide

> <PUBCHEM_IUPAC_NAME>
N-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-oxidanyl-7-(6-oxidanylidenebenzo[b][1,4]benzothiazepin-5-yl)heptanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(6-ketobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O3S/c23-19(21-25)13-3-1-2-8-14-22-16-10-5-7-12-18(16)26-17-11-6-4-9-15(17)20(22)24/h4-7,9-12,25H,1-3,8,13-14H2,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BVQWGLXITKKAQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
370.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  15  8
12  18  8
15  19  8
16  17  8
16  20  8
17  23  8
18  22  8
19  24  8
20  25  8
22  24  8
23  26  8
25  26  8

$$$$