20885135
  -OEChem-05191304282D

 50 53  0     0  0  0  0  0  0999 V2000
   10.4702   -0.6652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4041    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9702    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1214   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -2.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -2.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -1.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -1.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -1.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  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 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c1-2-9-23-10-12-24(13-11-23)21(26)15-7-8-19-17(14-15)22-20(25)16-5-3-4-6-18(16)27-19/h3-8,14H,2,9-13H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UMEYPFFSWLJCJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
381.151098

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.49122

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.151098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  20  8
18  19  8
19  20  8
21  22  8
21  25  8
22  24  8
24  26  8
25  27  8
26  27  8

$$$$