43955018
  -OEChem-05062416262D

 50 53  0     1  0  0  0  0  0999 V2000
    4.9488    3.2039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    3.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    3.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -0.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    2.9814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5400    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -4.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    2.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -0.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    4.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    2.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    5.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    4.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -2.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -3.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -4.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -5.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43955018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQQAAAADAzl2AawxYPABEqIAq1S0HDCCAAlKhAIiJ2ObMgMZjLktbuWOSjk1hHo6Ye/yCCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1&lambda;<SUP>6</SUP>,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O5S/c25-21(23-14-16-7-2-1-3-8-16)15-24-17-9-4-5-11-19(17)30(27,28)20(13-22(24)26)18-10-6-12-29-18/h1-12,20H,13-15H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VMJCMOQMNJSWJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
424.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.10929292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  12  8
11  16  8
12  17  8
14  18  8
16  19  8
17  20  8
18  22  8
19  20  8
2  14  8
2  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  14  3

$$$$