156328
  -OEChem-05052411192D

 51 54  0     1  0  0  0  0  0999 V2000
   10.6603   -0.6970    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045   -0.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7882    0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045    1.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7882    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972    1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHwQQAAAADQzF2Aywz4PABAqIAiRCWEDCCAAhKhAIiBgPbIkOJiLksZuNMihk1BH46AeQwMAOAAQABAAAEAAACAAIAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3<I>H</I>-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_NAME>
6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-[4-(4-fluorobenzyl)piperidino]ethylsulfinyl]-3H-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FCBQJNCAKZSIAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
402.14134194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14134194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  16  3
15  17  8
15  18  8
17  20  8
18  21  8
19  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  27  8
25  26  8
26  27  8
4  25  8
4  28  8
7  26  8
7  28  8

$$$$