16363
  -OEChem-04262413092D

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    6.2619   -4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9209    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    4.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -0.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -1.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    1.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    0.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    2.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918    2.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    4.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    4.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
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  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
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  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHwAQAAAADCzBmAwxwIPAAACIAqRSUACCAAAlAgAIiAEIdMiIYDLA1ZGUIQholgLIyacciICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-piperidyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]piperidin-4-yl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[4-(4-fluorophenyl)-4-keto-butyl]-4-piperidyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FEBOTPHFXYHVPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
381.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18525518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  16  8
13  18  8
16  19  8
18  20  8
19  22  8
20  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  13  8
5  15  8
6  15  8
6  16  8

$$$$