23733181
  -OEChem-04252412232D

 57 61  0     0  0  0  0  0  0999 V2000
   10.4702   -0.0281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    2.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4041    3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702    2.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9702    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1214   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -2.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -2.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -1.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -3.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -3.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    0.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616   -0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788   -0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    2.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450    1.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  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 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23733181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEABYAAAAABQAAAHgQQAAAADCjB2AQwwYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O2S/c28-23-19-8-4-5-9-21(19)30-22-11-10-17(16-20(22)25-23)24(29)27-14-12-26(13-15-27)18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ARXUBLOOQGAODJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
421.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$