76382337
  -OEChem-04262401012D

 50 53  0     1  0  0  0  0  0999 V2000
    9.7340   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1156   -1.1094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.1619    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608    0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    1.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.1686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.8510    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6105    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5903   -1.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9650    2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
76382337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHwQQAAAADCjB2AwywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-9-fluoro-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-2-pyrrolidinyl)methyl]-9-fluoro-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-9-fluoro-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-9-fluoro-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-9-fluoranyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-9-fluoro-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FN3O2S/c1-2-25-9-3-4-15(25)12-23-20(26)13-5-8-18-17(10-13)24-21(27)16-7-6-14(22)11-19(16)28-18/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MYEFOCUAYUGPHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
399.14167629

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC(=C4)F)C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC(=C4)F)C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.14167629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
22  23  8
22  25  8
23  26  8
25  27  8
26  28  8
27  28  8
8  12  3

$$$$