53481944
  -OEChem-05092411492D

 37 39  0     0  0  0  0  0  0999 V2000
    9.6737   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1738    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7877    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5567   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7778   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQwwYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O2S/c17-7-8-18-15(20)10-5-6-14-12(9-10)19-16(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8,17H2,(H,18,20)(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NWVGMQWQVYAYJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
313.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  18  8
12  19  8
13  14  8
18  21  8
19  22  8
21  22  8
7  10  8
7  8  8
8  13  8
9  10  8
9  14  8

$$$$