71067148
  -OEChem-05092406252D

 38 40  0     1  0  0  0  0  0999 V2000
    7.9088   -0.2554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    2.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    1.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9339   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    0.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    2.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774    2.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    0.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  6  4  1  6  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71067148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADCzF2ASwwYLAAAiIAqVSUACCAAAlChAIiJ2IZMgIYDLglbGUIQhglADoyYcYiICOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-(phenacylamino)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-(phenacylamino)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-(phenacylamino)-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
(3R)-3-(phenacylamino)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-(phenacylamino)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-(phenacylamino)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2S/c20-15(12-6-2-1-3-7-12)10-18-14-11-22-16-9-5-4-8-13(16)19-17(14)21/h1-9,14,18H,10-11H2,(H,19,21)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQTMDXHQZBYWPR-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
312.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)NC2=CC=CC=C2S1)NCC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C(=O)NC2=CC=CC=C2S1)NCC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
10  13  8
11  14  8
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
6  4  6

$$$$