51158111
  -OEChem-04262417072D

 42 44  0     1  0  0  0  0  0999 V2000
    8.2619    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -3.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5307   -2.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51158111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAADSzhlwYz1LbJlECoAa9y9ACCiC2lMqAJmaE+fNiMbrLEvZuWOSjs1hPI6aeYAAAIAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2/c1-12(2)17(18-19-14-7-3-4-8-15(14)20-18)21-16(22)10-9-13-6-5-11-23-13/h3-12,17H,1-2H3,(H,19,20)(H,21,22)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
OEFNEVLCICHTOJ-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
309.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

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

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

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
11  14  8
12  15  8
14  16  8
15  17  8
16  17  8
2  20  8
2  23  8
20  21  8
21  22  8
22  23  8
4  11  8
4  8  8
5  12  8
5  8  8
6  7  3

$$$$