4668750
  -OEChem-05102413032D

 46 48  0     0  0  0  0  0  0999 V2000
    9.9533   -1.4027    0.0000 S   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
    5.8971    0.9002    0.0000 O   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
    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
    8.8298    0.0062    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
    7.0703   -0.3741    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
    3.6901   -1.1319    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
   11.0768    0.0061    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
   10.8543   -0.9688    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
    7.3021   -1.3896    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
    9.0194    1.6890    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
    2.0000   -1.5108    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
   12.8363   -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
    7.7084    0.9345    0.0000 H   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   -0.0783    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
    6.8492   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    1.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504    2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.4200    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
    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
   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  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  2  0  0  0  0
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 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 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4668750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O2S/c1-21(2)11-10-20-18(23)13-8-9-17-15(12-13)22(3)19(24)14-6-4-5-7-16(14)25-17/h4-9,12H,10-11H2,1-3H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QOPYVDXZUTXFMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
355.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN(C)C)SC3=CC=CC=C3C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN(C)C)SC3=CC=CC=C3C1=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  15  8
13  20  8
15  21  8
16  17  8
20  24  8
21  25  8
24  25  8
7  10  8
7  8  8
8  16  8
9  10  8
9  17  8

$$$$