155213260
  -OEChem-04242409482D

 65 69  0     0  0  0  0  0  0999 V2000
    3.0000   -2.7658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    8.3858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103    4.3135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    4.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145    5.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    5.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    7.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    5.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    7.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    4.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    1.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    3.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    2.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    2.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    3.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    4.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018    0.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    6.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    6.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    5.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    3.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    7.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    5.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    6.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -8.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
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 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
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 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 37  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
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 38 39  3  0  0  0  0
 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
964

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHQQIQAAADAjBXgw8gZMAAALiGzRnQHhCBBQgkgAYmBg4cIgIYCKA0RGEIAAggACIyAcQgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[bis(4-fluorophenyl)methylene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyl-4-triazolyl]ethyl]piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

> <PUBCHEM_IUPAC_NAME>
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyl-1,2,3-triazol-4-yl]ethyl]piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[bis(4-fluorophenyl)methylene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H26F2N4O2S/c1-2-22-3-13-29(14-4-22)39(37,38)36-21-28(33-34-36)17-20-35-18-15-25(16-19-35)30(23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h1,3-14,21H,15-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
BMOGRVDHQYVFPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
544.17445358

> <PUBCHEM_MOLECULAR_FORMULA>
C30H26F2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
544.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=N2)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=N2)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.17445358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
18  22  8
18  24  8
19  23  8
19  25  8
20  21  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  30  8
29  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
7  21  8
7  9  8
8  20  8
8  9  8

$$$$
