121569191
  -OEChem-06192423252D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000    1.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwAQAAAACAjBlwwz0LfMEACoASdydACCgC0hEqAJ2KA4dNiIaKLA2ZGUIAholgLIyKcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(6-fluoro-1-methyl-benzimidazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(6-fluoro-1-methyl-2-benzimidazolyl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(6-fluoranyl-1-methyl-benzimidazol-2-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(6-fluoro-1-methyl-benzimidazol-2-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14FN3O/c1-3-13(18)15-7-6-12-16-10-5-4-9(14)8-11(10)17(12)2/h3-5,8H,1,6-7H2,2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GRTBDQGECAJAOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
247.11209024

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
247.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)F)N=C1CCNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)F)N=C1CCNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.11209024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
13  15  8
14  15  8
3  6  8
3  8  8
4  6  8
4  9  8
8  12  8
8  9  8
9  13  8

$$$$
