44142380
  -OEChem-05052423052D

 41 44  0     0  0  0  0  0  0999 V2000
    4.6783   -2.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    2.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    3.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    2.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  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 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  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 21  3  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAAAAAADAzBngY/ltcMFEDoE7R3ZAgCiC01MqAJ2AE+eMiMbjLEPRqWOSCswBNIqaeI7PzOoAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[2-(4-methoxyphenyl)-3-benzofuranyl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_NAME>
5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O2/c1-23-14-22-13-16(23)9-12-19-18-5-3-4-6-20(18)25-21(19)15-7-10-17(24-2)11-8-15/h3-8,10-11,13-14H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VBAYVERGSIAOKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
328.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  6  8
1  8  8
10  14  8
11  15  8
12  17  8
13  18  8
14  15  8
17  19  8
18  19  8
20  22  8
3  20  8
3  23  8
4  22  8
4  23  8
5  10  8
5  7  8
5  8  8
6  7  8
8  11  8
9  12  8
9  13  8

$$$$