646999
  -OEChem-05072403512D

 29 31  0     0  0  0  0  0  0999 V2000
    5.4791    0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -2.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAEAAAADADBmwQ/kJYYEACpAjN3dgCCgCk1AqAp2CE4bNiILvLA3ZGEMQhkxQPIyYeYyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O/c1-10-5-2-3-7-12(10)14-16-13(17-18-14)11-6-4-8-15-9-11/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRTXHVXRSFHBOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
237.090211983

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
237.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NC(=NO2)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC(=NO2)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.090211983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  3  8
1  7  8
12  15  8
12  16  8
13  14  8
15  17  8
17  18  8
2  10  8
2  7  8
3  10  8
4  16  8
4  18  8
5  6  8
5  8  8
6  9  8
8  13  8
9  14  8

$$$$