197655
  -OEChem-05241310122D

 44 45  0     0  0  0  0  0  0999 V2000
    5.1089    0.9004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -2.8784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -1.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -3.2444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    0.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    2.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    0.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -4.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    3.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890    3.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    3.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    3.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    2.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    2.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    3.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    4.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -0.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -0.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    2.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720   -2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 26  3  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwQACAAADIjhmBYzwIMAAgCcBiVSUACiAAAhAggIiAGIZIiI8CLAkbGUYAhshQLIyC8wgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylidene-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4,4-dimethyl-3-(4-oxidanylbutyl)-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-hydroxybutyl)-5-keto-4,4-dimethyl-2-thioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FIDNKDVRTLFETI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
385.107182

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.40393

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.107182

> <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>
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$