43955016
  -OEChem-05072404002D

 53 56  0     1  0  0  0  0  0999 V2000
    4.9488    2.5691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -0.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    2.3465    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5400    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -2.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -3.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -3.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -5.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -5.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -4.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -4.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    2.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -0.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    4.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    2.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    5.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    4.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43955016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAAABwAAAHgQQAAAACCzl0AawxYPABEqIAK1S0HDCCAAlKhAIiJ2ObMgMZjLktbuWOSjk1hHo6Ye/yCCAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-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-cyclohexyl-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O5S/c24-20(22-15-7-2-1-3-8-15)14-23-16-9-4-5-11-18(16)29(26,27)19(13-21(23)25)17-10-6-12-28-17/h4-6,9-12,15,19H,1-3,7-8,13-14H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NSNGIKVVJWZGEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
416.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.14059304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  22  3
17  19  8
17  23  8
19  24  8
22  25  8
23  26  8
24  27  8
25  28  8
26  27  8
28  29  8
4  22  8
4  29  8

$$$$