3168
 OpenBabel05082101102D

 50 53  0  0  1  0  0  0  0  0999 V2000
    9.4312    5.5830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6318   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.6241    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
    7.2101    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6889    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
    8.1886    1.7809    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
    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
    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
    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
    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
    6.3815   -2.6889    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
    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
    4.8709   -5.5830    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
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 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 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  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 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3168

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
615

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgBQAAAHwAQAAAADAzBmAwxwIPAAACIAqRSUACCAAAlAgAIiAEIdMiIYDLA1ZGUIQholALIyacciICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2<I>H</I>-pyridin-4-yl]-1<I>H</I>-benzimidazol-2-one

>  <PUBCHEM_IUPAC_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[4-(4-fluorophenyl)-4-keto-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O2/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/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)

>  <PUBCHEM_IUPAC_INCHIKEY>
RMEDXOLNCUSCGS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
379.169605

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
379.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.169605

>  <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>
14  17  8
14  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  14  8
5  16  8
6  16  8
6  17  8

$$$$
