49878499
  -OEChem-05112410252D

 60 63  0     1  0  0  0  0  0999 V2000
   11.1265   -1.4589    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.0703    0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265   -2.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8897    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5534   -0.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    0.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.0861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7357    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7559    2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2405    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    1.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -2.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3715    0.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682    2.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437    2.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   -2.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2306   -1.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 19  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
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  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 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  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 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  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 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49878499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAqIAiVSUEDCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-N-[2-(2-methyl-1-piperidyl)ethyl]-6,11-dioxo-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-N-[2-(2-methyl-1-piperidinyl)ethyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-<I>N</I>-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-bis(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-6,11-diketo-N-[2-(2-methylpiperidino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O3S/c1-3-27-20-16-18(23(28)25-13-15-26-14-7-6-8-17(26)2)11-12-22(20)31(30)21-10-5-4-9-19(21)24(27)29/h4-5,9-12,16-17H,3,6-8,13-15H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YRBJIDTYSJSLSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
439.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3C)S(=O)C4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3C)S(=O)C4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.19296297

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  26  3
17  20  8
17  21  8
18  19  8
18  20  8
19  23  8
21  23  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
8  14  3

$$$$