3404474
  -OEChem-05231319312D

 50 54  0     0  0  0  0  0  0999 V2000
   12.5865    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5865    4.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809    2.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118    2.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4925    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4925    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -4.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -3.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7016    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1034    3.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1034    3.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7016    4.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    1.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265    5.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    4.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -5.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3404474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YMEAAAAAAACR1AAAHgAYAAAADAShmgIxFoLABECqAiFyMACSCAIsIAAfiCEmjNmNJrKEvRuOOSr0zTMKqYf6/PzOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-benzyl-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O4/c28-22(18-8-6-17(7-9-18)14-16-4-2-1-3-5-16)25-24-27-26-23(31-24)19-10-11-20-21(15-19)30-13-12-29-20/h1-11,15H,12-14H2,(H,25,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GGVBKTNJGODJLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
413.137556

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
413.42536

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=CC=C(C=C4)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=CC=C(C=C4)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.137556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  20  8
11  17  8
14  16  8
14  18  8
15  25  8
15  26  8
17  18  8
19  22  8
20  23  8
21  22  8
21  23  8
25  29  8
26  30  8
29  31  8
3  24  8
3  28  8
30  31  8
6  24  8
6  7  8
7  28  8
9  11  8
9  16  8

$$$$