6141494
  -OEChem-05032419092D

 36 38  0     1  0  0  0  0  0999 V2000
    8.2619    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -1.3093    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  3  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
    6.7619    2.2594    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
    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
    9.2619   -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
    9.3551   -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
   10.9643   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.3934    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
    7.2988    1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.0096    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
    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
   11.5307   -2.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  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 10  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6141494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAACCzhlwYz1LbJlECoAa9y9ACCiC2lMqAJmaE+fNiMbrLEvZuWOSjs1hPI6aeYAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furanyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O2/c1-11(16-18-13-6-2-3-7-14(13)19-16)17-15(20)9-8-12-5-4-10-21-12/h2-11H,1H3,(H,17,20)(H,18,19)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
HAQNWNFHRDNAKC-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
281.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2N1)NC(=O)C=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2N1)NC(=O)/C=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.116426730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  14  8
12  15  8
14  15  8
18  19  8
19  20  8
2  18  8
2  21  8
20  21  8
3  7  8
3  8  8
5  7  8
5  9  8
6  10  3
8  11  8
8  9  8
9  12  8

$$$$