4097294
  -OEChem-05231319462D

 21 22  0     0  0  0  0  0  0999 V2000
    2.0000   -1.1307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.2172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4097294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIABGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgYEAAAADAKBmiCzEIYYEAipAiFyNgCC0AlkBaAJiCEgDtiILjKBnxGEMQhkwQMIjQeYyCCOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,6-dichlorophenyl)-3-methylsulfanyl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,6-dichlorophenyl)-3-(methylthio)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
5-(2,6-dichlorophenyl)-3-methylsulfanyl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,6-bis(chloranyl)phenyl]-3-methylsulfanyl-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,6-dichlorophenyl)-3-(methylthio)-1,2,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6Cl2N2OS/c1-15-9-12-8(14-13-9)7-5(10)3-2-4-6(7)11/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ULELZBSNIONTMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
259.957789

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6Cl2N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
261.12774

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NOC(=N1)C2=C(C=CC=C2Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NOC(=N1)C2=C(C=CC=C2Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.957789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
11  13  8
12  13  8
4  6  8
4  8  8
5  14  8
5  8  8
6  14  8
7  10  8
7  9  8
9  11  8

$$$$