56639542
  -OEChem-05062402002D

 47 50  0     1  0  0  0  0  0999 V2000
    9.7340   -0.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.6619    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608   -0.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.6686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4904   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -0.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -2.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   -1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    1.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    0.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 40  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O2S/c1-23-10-4-5-14(23)12-21-19(24)13-8-9-18-16(11-13)22-20(25)15-6-2-3-7-17(15)26-18/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AGOSVWPAMQXVPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
367.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  15  8
14  17  8
15  16  8
16  18  8
17  19  8
18  19  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8
7  11  3

$$$$