20885133
  -OEChem-04252410352D

 56 59  0     1  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
    3.6901   -0.7733    0.0000 N   0  0  3  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
    2.7357   -0.4748    0.0000 C   0  0  3  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
    3.9088   -1.7491    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
    3.1732   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.5009    0.0000 C   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
    6.1159    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.5199    0.7436    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
   10.7424   -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
   12.7669    0.7436    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
   12.1434    1.5254    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
   13.2969   -0.9515    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
    3.1918   -0.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -2.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -0.7707    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
    7.2059   -0.6205    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
    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
   10.8744    2.0840    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 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 48  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-methyl-1-piperidyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-methyl-1-piperidinyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-methylpiperidin-1-yl)propyl]-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-methylpiperidin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-methylpiperidin-1-yl)propyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-[3-(2-methylpiperidino)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-16-7-4-5-13-26(16)14-6-12-24-22(27)17-10-11-21-19(15-17)25-23(28)18-8-2-3-9-20(18)29-21/h2-3,8-11,15-16H,4-7,12-14H2,1H3,(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WOKXFRBYWKPJME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  18  8
17  20  8
18  19  8
19  21  8
20  22  8
21  22  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
7  13  3

$$$$