60537167
  -OEChem-05251321382D

 55 57  0     1  0  0  0  0  0999 V2000
    9.0425   -3.3265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    1.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0425   -1.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545    1.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    3.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -3.1040    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0676   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5320    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183   -3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    3.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -2.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -3.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -1.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -3.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -4.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    0.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -3.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1601   -1.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1601   -3.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364    3.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    3.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    3.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    3.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60537167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ2IZMgIYDLglbGUIQhglgDoyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl]amino]-N-propyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]-N-propylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]-N-propylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl]amino]-N-propyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl]amino]-N-propyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O2S/c1-3-12-23-22(27)17-7-6-8-18(14-17)24-15-21(26)25-13-11-16(2)28-20-10-5-4-9-19(20)25/h4-10,14,16,24H,3,11-13,15H2,1-2H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UGBYRKPKMXUPES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
397.182398

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.53368

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.182398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  16  8
14  17  8
16  18  8
17  18  8
19  20  8
19  22  8
20  21  8
21  23  8
22  25  8
23  25  8
8  12  3

$$$$