4529975
  -OEChem-05181308332D

 62 65  0     1  0  0  0  0  0999 V2000
   11.1265   -1.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    1.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    0.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.1280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1732   -1.5251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2188   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7559    2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2405    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -2.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -3.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -2.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -1.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    2.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    1.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682    2.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052    3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3715    0.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012   -0.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2306   -1.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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 50  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4529975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,6-dimethyl-1-piperidinyl)ethyl]-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O2S/c1-4-27-21-16-19(24(29)26-14-15-28-17(2)8-7-9-18(28)3)12-13-23(21)31-22-11-6-5-10-20(22)25(27)30/h5-6,10-13,16-18H,4,7-9,14-15H2,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DBPBZDHOTGPABU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
437.213698

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.59754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCN3C(CCCC3C)C)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.213698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
17  19  8
17  20  8
18  19  8
18  21  8
20  22  8
21  22  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
7  13  3
8  14  3

$$$$