76382338
  -OEChem-04262418402D

 53 56  0     1  0  0  0  0  0999 V2000
    4.8830   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    1.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   -1.1620    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.4561    0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    1.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1462   -0.1687    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1266    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6169   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7204    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649   -0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    0.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0266   -1.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225   -0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6236   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -1.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033    0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    1.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -1.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -1.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -0.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280   -2.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411   -3.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -2.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    2.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -2.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
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  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 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 43  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
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 28 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
76382338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciECOEAACQAAEAQAgAASAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-2-pyrrolidinyl)methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-10-methyl-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-10-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-keto-10-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
TUAFUWGZCFIOSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
395.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C(=O)N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C(=O)N3)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16674822

> <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>
15  16  8
15  17  8
16  18  8
17  20  8
18  19  8
19  20  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8
7  11  3

$$$$