44202214
  -OEChem-04252401302D

 44 48  0     0  0  0  0  0  0999 V2000
    6.2081   -2.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -2.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    2.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7917   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    1.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    3.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    2.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    2.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286    0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017    0.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548    0.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJEgAAwYAAAAAAAAEgB/AAAHgQAAAAADAzB3gc/n9cMFAjkEzRnZAgDiK0xOrBJ2Bg++IidbiLkORq0MCIswBNuqCeAwPAOoIABBAAMQABBAAIIABiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[6-(2-methoxyphenyl)-7-thieno[2,3-f][1,3]benzodioxolyl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_NAME>
5-[2-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methylimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-[6-(2-methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]-1-methyl-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O3S/c1-24-12-23-11-14(24)7-8-15-17-9-19-20(27-13-26-19)10-21(17)28-22(15)16-5-3-4-6-18(16)25-2/h3-6,9-12H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JHFZIOXMCPUGLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
388.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=CC=C5OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C#CC2=C(SC3=CC4=C(C=C32)OCO4)C5=CC=CC=C5OC

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  10  8
1  8  8
11  12  8
11  13  8
13  14  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  25  8
5  23  8
5  26  8
6  25  8
6  26  8
7  12  8
7  8  8
7  9  8
8  14  8
9  10  8

$$$$