20885127
  -OEChem-05092404362D

 51 54  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
    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
    6.1159    0.2829    0.0000 C   0  0  3  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
    4.4258   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.2587    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
    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
   10.5199    0.7436    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
   10.7424   -0.2313    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
    2.7357   -0.4748    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
    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
    3.1732   -2.4264    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
    2.2188   -2.1280    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
    6.5720    0.7029    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
    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
    7.2059   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.1231    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
    4.5006   -1.9341    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
    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
    3.3088   -3.0314    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
    1.7626   -2.5479    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 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQAAAADCjB2AQywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciICOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O2S/c1-16(11-12-17-7-3-2-4-8-17)25-23(27)18-13-14-22-20(15-18)26-24(28)19-9-5-6-10-21(19)29-22/h2-10,13-16H,11-12H2,1H3,(H,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PQIQKHUCSYBIMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
402.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14019912

> <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>
10  16  8
10  17  8
12  14  8
12  18  8
13  14  8
13  15  8
15  19  8
16  23  8
17  24  8
18  19  8
20  21  8
20  26  8
21  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  29  8
6  9  3

$$$$