53495037
  -OEChem-05142406252D

 48 51  0     0  0  0  0  0  0999 V2000
    3.7320    1.5285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    3.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    3.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    4.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    5.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    6.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    6.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQIAAAADAjF2gSwwIMABEiqAiVyUACSAABtAhAaiCEobNgIZrLAtZmcMQhkyAHI6YeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-5-[2-(4-phenylpiperazino)ethylthio]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4OS/c1-3-7-17(8-4-1)19-21-22-20(25-19)26-16-15-23-11-13-24(14-12-23)18-9-5-2-6-10-18/h1-10H,11-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
PLUOEMNSEKWLTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
366.15143251

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCSC2=NN=C(O2)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCSC2=NN=C(O2)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.15143251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  19  8
2  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  19  8
5  6  8
6  20  8

$$$$