925366
  -OEChem-05132423462D

 32 34  0     0  0  0  0  0  0999 V2000
    5.4791    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -0.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -4.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -4.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
925366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAEAAAADADBmwQ/kJYYEACpAjN3dgCCgCk1AqAp2CE4bNiILvLA3ZGEMQhkxQPIyYeYyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,4-dimethylphenyl)-3-(3-pyridyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-dimethylphenyl)-3-(3-pyridinyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,4-dimethylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
5-(2,4-dimethylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,4-dimethylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-dimethylphenyl)-3-(3-pyridyl)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O/c1-10-5-6-13(11(2)8-10)15-17-14(18-19-15)12-4-3-7-16-9-12/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FNTAPUUITKZFQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
251.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
251.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C2=NC(=NO2)C3=CN=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C2=NC(=NO2)C3=CN=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  3  8
15  16  8
15  17  8
16  18  8
18  19  8
2  10  8
2  14  8
3  14  8
4  17  8
4  19  8
5  6  8
5  9  8
6  8  8
7  11  8
7  8  8
9  11  8

$$$$