60182284
  -OEChem-05112402512D

 30 32  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
    3.7281    3.5875    0.0000 N   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
    2.8660   -2.3965    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
    4.1349    2.6739    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
    5.1294    2.5694    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
    5.7172    3.3784    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
    4.3159    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
    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
    5.3816    2.0030    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
    6.3338    3.3136    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
    4.0637    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQIAAAADAjF3gS8gJIIFEiqAzV3VACSgCB9AjAa2CE4bNgIJvLgtZmMMQhkyAHI6YeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-5-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-phenyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3OS/c1-2-6-11(7-3-1)13-16-17-14(18-13)19-10-12-8-4-5-9-15-12/h1-9H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
PVURPZFGWFHAPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
269.06228316

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
269.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
77.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.06228316

> <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>
10  14  8
11  15  8
13  17  8
14  16  8
15  16  8
17  18  8
18  19  8
2  12  8
2  9  8
3  19  8
3  8  8
4  5  8
4  9  8
5  12  8
6  10  8
6  11  8
8  13  8

$$$$