70780315
  -OEChem-05072411382D

 50 53  0     1  0  0  0  0  0999 V2000
    2.0000    2.4680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.4680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6279    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    2.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    2.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    2.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -2.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -3.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70780315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAQAAAADCjBnwwz0LfJkACoAydydACCgC2lEqAJmSE4dNiIaLrA3ZGUIYholgLIyecYiACOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(dimethylamino)phenyl]-[2-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(dimethylamino)phenyl]-[2-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(dimethylamino)phenyl]-[2-(6-fluoro-1<I>H</I>-benzimidazol-2-yl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[2-(dimethylamino)phenyl]-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(dimethylamino)phenyl]-[2-(6-fluoranyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(dimethylamino)phenyl]-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN4O/c1-25(2)18-8-4-3-7-15(18)21(27)26-12-6-5-9-19(26)20-23-16-11-10-14(22)13-17(16)24-20/h3-4,7-8,10-11,13,19H,5-6,9,12H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RAYRCDJCGOAPAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
366.18558953

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=CC=C1C(=O)N2CCCCC2C3=NC4=C(N3)C=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=CC=C1C(=O)N2CCCCC2C3=NC4=C(N3)C=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.18558953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  17  8
14  19  8
15  16  8
15  18  8
16  20  8
17  21  8
18  22  8
19  24  8
20  23  8
21  25  8
22  23  8
24  25  8
4  12  8
4  15  8
5  12  8
5  16  8
7  12  3

$$$$