48159621
  -OEChem-04252404312D

 39 41  0     0  0  0  0  0  0999 V2000
   10.7564   -1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8779   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6257   -3.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4443   -2.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48159621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAACAzBlwQz1LfJlECoAadydACCiC2lMqAJmSE+fNiMbrLEvZuWOSjs1hPI6aeYAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-2-furyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-2-furanyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-<I>N</I>-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-2-furyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O2/c1-12-7-8-13(22-12)9-10-17(21)20(2)11-16-18-14-5-3-4-6-15(14)19-16/h3-10H,11H2,1-2H3,(H,18,19)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
PTKCVPAIPPTBGR-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
295.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=CC(=O)N(C)CC2=NC3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)/C=C/C(=O)N(C)CC2=NC3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
1  19  8
10  14  8
11  15  8
14  15  8
17  20  8
19  21  8
20  21  8
3  7  8
3  8  8
5  7  8
5  9  8
8  10  8
8  9  8
9  11  8

$$$$