20885158
  -OEChem-05052419282D

 54 58  0     0  0  0  0  0  0999 V2000
   11.6434   -0.6652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7604    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -0.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -2.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -1.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 27  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 19  1  0  0  0  0
  6 27  1  0  0  0  0
  6 49  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
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 16 22  1  0  0  0  0
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 17 23  2  0  0  0  0
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 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEABYAAAAABUAAAHgQQAAAADAjB2AQwwYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O2S/c29-24-20-8-4-5-9-22(20)31-23-11-10-19(16-21(23)26-24)25(30)28-14-12-27(13-15-28)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VSNHOBIGFREGRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
429.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  22  8
17  23  8
18  21  8
19  20  8
20  21  8
22  24  8
23  24  8
25  26  8
25  28  8
26  29  8
28  31  8
29  30  8
30  31  8

$$$$