2843335
  -OEChem-05112421512D

 31 33  0     0  0  0  0  0  0999 V2000
    3.9538    0.9514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    2.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    3.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  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 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2843335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQIAAAADACF2gCwAIAABEiqAiFyEACSAABsABAaiCEgDNgIJrKgtRmIMQBkyAEIqYeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2OS/c1-3-7-12(8-4-1)11-19-15-17-16-14(18-15)13-9-5-2-6-10-13/h1-10H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
JQQURXNULCDCHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
268.06703418

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
268.3

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

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

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.06703418

> <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>
11  17  8
12  18  8
14  16  8
15  16  8
17  19  8
18  19  8
2  10  8
2  13  8
3  10  8
3  4  8
4  13  8
5  8  8
5  9  8
7  11  8
7  12  8
8  14  8
9  15  8

$$$$