23848897
  -OEChem-04252422172D

 44 47  0     0  0  0  0  0  0999 V2000
    8.7801   -0.8546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4336   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -0.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -0.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -1.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111    1.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0251    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2549    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23848897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-methyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylpiperazine-1-carbonyl)-5<I>H</I>-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S/c1-21-8-10-22(11-9-21)19(24)13-6-7-17-15(12-13)20-18(23)14-4-2-3-5-16(14)25-17/h2-7,12H,8-11H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CHDABWREFDRKLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
353.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  14  8
13  16  8
14  15  8
15  17  8
16  18  8
17  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$