60567196
  -OEChem-05112411382D

 41 43  0     0  0  0  0  0  0999 V2000
    4.4872   -4.0936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.4612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -1.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -1.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -2.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -3.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -4.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -4.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -4.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   -2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    0.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   -3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    4.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
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 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60567196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHwQQAAAADAjF2AyywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglgDoyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-fluoro-phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[3,4-dihydro-2H-1,5-benzothiazepin-5-yl(oxo)methyl]-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(3,4-dihydro-2<I>H</I>-1,5-benzothiazepine-5-carbonyl)-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-fluorophenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylcarbonyl)-4-fluoranyl-phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-fluoro-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O2S/c1-12(22)20-13-7-8-15(19)14(11-13)18(23)21-9-4-10-24-17-6-3-2-5-16(17)21/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QRFNSPDQANTAAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
344.09947712

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCCSC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCCSC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.09947712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  15  8
13  16  8
14  17  8
14  19  8
15  18  8
16  18  8
17  20  8
19  21  8
20  22  8
21  22  8
9  11  8
9  13  8

$$$$