53495042
  -OEChem-05042403442D

 35 37  0     0  0  0  0  0  0999 V2000
    4.5981   -0.2852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQIAAAADASF2gKyBoAABEiqAiFyEACSCABsIBAaiCEmDNgMJrKktRuIMSBkyBEIqYeYyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-methoxyphenyl)methylthio]-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(m-anisylthio)-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O2S/c1-19-14-9-5-6-12(10-14)11-21-16-18-17-15(20-16)13-7-3-2-4-8-13/h2-10H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBVALBXLDLVQCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
298.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CSC2=NN=C(O2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CSC2=NN=C(O2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
11  16  8
11  17  8
12  13  8
16  18  8
17  19  8
18  20  8
19  20  8
2  14  8
2  15  8
4  14  8
4  5  8
5  15  8
6  8  8
6  9  8
8  10  8
9  12  8

$$$$