4289213
  -OEChem-04252423212D

 43 45  0     0  0  0  0  0  0999 V2000
    9.9533   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4289213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2S/c1-21(2)10-9-19-17(22)12-7-8-16-14(11-12)20-18(23)13-5-3-4-6-15(13)24-16/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BDQZIWDCYPOZEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
341.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  12  8
10  16  8
11  17  8
14  15  8
14  21  8
15  22  8
16  17  8
21  23  8
22  24  8
23  24  8
9  11  8
9  12  8

$$$$