779998
  -OEChem-05092405572D

 34 36  0     0  0  0  0  0  0999 V2000
    3.7634    1.4514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
779998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQIAAAADACF2gCyAIAABEiqAiFyEACSAABsABAaiCEgDNgIJrKgtRmIMQBkyAEIqYeYyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylsulfanyl-5-(p-tolyl)-1,3,4-oxadiazole

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzylthio)-5-(p-tolyl)-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-18-16(19-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FAQJOZMUTLORRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
282.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  13  8
14  18  8
15  19  8
18  20  8
19  20  8
2  11  8
2  17  8
3  11  8
3  4  8
4  17  8
5  10  8
5  9  8
6  12  8
6  13  8
7  14  8
7  15  8
9  12  8

$$$$