53383471
  -OEChem-04232407342D

 57 61  0     1  0  0  0  0  0999 V2000
    5.8397    2.3247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914   -3.9297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   -2.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253   -3.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914    1.2665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   -0.0996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    0.9004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -2.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    2.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    0.4236    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1969    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -0.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    0.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -2.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    4.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    3.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    3.8645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    3.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 37  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 36  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  2  0  0  0  0
 21 26  1  0  0  0  0
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 22 31  2  0  0  0  0
 23 27  1  0  0  0  0
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 25 29  2  0  0  0  0
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 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
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 28 32  2  0  0  0  0
 28 36  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 50  1  0  0  0  0
 31 34  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 37 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gcBAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/gAAHQQQAAAADCjFXxSz0LfNkAigAyZiZACCgC2hErAJ2SA4dJiIaKLgmZGUIAhokALIyCcQgEAOAAACAAAAACAAAAQAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1<I>H</I>-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_NAME>
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20F6N4S/c1-37-11-10-22(23-33-18-6-2-3-7-19(18)34-23)36-21-9-5-4-8-20(21)35-24(36)15-12-16(25(27,28)29)14-17(13-15)26(30,31)32/h2-9,12-14,22H,10-11H2,1H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
MCWYHEOQRIGIPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
534.13128680

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20F6N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
534.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.13128680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
10  17  8
11  14  8
11  22  8
12  13  3
15  17  8
15  21  8
17  23  8
19  24  8
19  25  8
20  22  8
20  30  8
21  26  8
22  31  8
23  27  8
24  28  8
25  29  8
26  27  8
28  32  8
29  32  8
30  33  8
31  34  8
33  34  8
8  15  8
8  16  8
9  14  8
9  20  8

$$$$