3563955
  -OEChem-04262415562D

 34 36  0     0  0  0  0  0  0999 V2000
    2.1810   -4.4283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.9283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    4.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -2.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    3.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 23  3  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgYIAAAADAqF3iCygZIIFEi6ByVyVACy0CBtDzAamDEwbtgIpvLht5mOMQhkyAHo6Y+YyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-methyl-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-methyl-nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-20-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FBIGHKWHILDJQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
342.0342099

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
342.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.0342099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  21  8
3  10  8
3  11  8
4  12  8
4  15  8
5  10  8
5  6  8
6  11  8
8  13  8
8  14  8

$$$$