155531789
  -OEChem-04242409472D

 44 48  0     0  0  0  0  0  0999 V2000
    9.1227   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229    1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -0.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    2.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0689   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1227   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9350   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0689   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8121   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9350   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7110   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7190    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4259    0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9350   -3.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3379   -2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784    0.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   -1.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8146    1.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478    2.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    3.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    0.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -1.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155531789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAEjB/AAAHgAIAAAADASBmgY0DsAABEDqGqHzmAiSCAAsoAAaiCEmDNgMJrKEtRuKOyDkyBEIqYfb/vzuoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-ethynylbenzo[e]benzofuran-1-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethynyl-1-benzo[e]benzofuranyl)acetic acid [4-(1,3,4-oxadiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-ethynylbenzo[e][1]benzofuran-1-yl)acetate

> <PUBCHEM_IUPAC_NAME>
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-ethynylbenzo[e][1]benzofuran-1-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-ethynylbenzo[e][1]benzofuran-1-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethynylbenzo[e]benzofuran-1-yl)acetic acid [4-(1,3,4-oxadiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H14N2O4/c1-2-20-19(23-18-6-4-3-5-15(18)9-12-21(23)30-20)13-22(27)29-17-10-7-16(8-11-17)24-26-25-14-28-24/h1,3-12,14H,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
JIOJOUNXAWDVTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
394.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C24H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=C(C2=C(O1)C=CC3=CC=CC=C32)CC(=O)OC4=CC=C(C=C4)C5=NN=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=C(C2=C(O1)C=CC3=CC=CC=C32)CC(=O)OC4=CC=C(C=C4)C5=NN=CO5

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
10  14  8
11  15  8
11  17  8
14  15  8
16  18  8
17  20  8
18  20  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
4  28  8
4  30  8
5  28  8
5  6  8
6  30  8
7  10  8
7  8  8
7  9  8
8  13  8
9  11  8
9  16  8

$$$$
