91757
  -OEChem-04262421022D

 41 41  0     0  0  0  0  0  0999 V2000
    4.4936    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMcBgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHwQAAAAADQiB3hCCgJIIEAioAwRwRACCgCAlADAAmCEwRNgIIHrglJGEIYhggADIyUcYi0AegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S3,S5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic acid S3,S5-dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>S</I>,5-<I>S</I>-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

> <PUBCHEM_IUPAC_NAME>
3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S3,S5-dimethyl 2-[bis(fluoranyl)methyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioic acid S3,S5-dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUBJPYNSGLJZPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
401.05426191

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16F5NO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC

> <PUBCHEM_CACTVS_TPSA>
97.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.05426191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
10  19  8
13  14  8
13  15  8
14  18  8
15  19  8

$$$$