43955024
  -OEChem-05052420482D

 53 56  0     1  0  0  0  0  0999 V2000
    5.2202    3.3966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    4.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977    4.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    3.1741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8114    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    3.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    4.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    3.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    3.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    0.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    5.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    3.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    1.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    6.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    5.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -1.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -2.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -2.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -4.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -6.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -4.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -5.5977    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 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43955024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAAB0AAAHgQQAAAADAzl2AawxYPABEqIAq1S0HDCCAAlKhAIiJ2ObMgMZjLktbuWOSjk1hHo6Ye/yKCOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O5S/c26-22(24-13-12-17-7-2-1-3-8-17)16-25-18-9-4-5-11-20(18)31(28,29)21(15-23(25)27)19-10-6-14-30-19/h1-11,14,21H,12-13,15-16H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CDSHBZFBPCSMTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
438.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCCC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCCC3=CC=CC=C3)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.12494298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  14  3

$$$$