155213655
  -OEChem-04242409482D

 69 73  0     0  0  0  0  0  0999 V2000
    3.0000   -2.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    9.1358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103    5.0635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    3.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    5.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    6.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145    6.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    4.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    8.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    6.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    7.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    8.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    2.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    2.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    4.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    3.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    3.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    4.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    5.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    5.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    2.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018    1.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    7.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623    6.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    5.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    3.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    8.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    6.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    7.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    3.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -5.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -6.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -9.1358    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
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  1 33  1  0  0  0  0
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  3 32  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
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 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
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 25 29  2  0  0  0  0
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 26 30  2  0  0  0  0
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 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 67  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
155213655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
999

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHwQIQAAADAzh3g48h5MABALiGzRnQHBCDBQgsgAYmBg+eIgMZiKE8RuGOCCkwBGI6AeQwMAOAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H28F2N4O3S/c1-2-21-40-29-11-13-30(14-12-29)41(38,39)37-22-28(34-35-37)17-20-36-18-15-25(16-19-36)31(23-3-7-26(32)8-4-23)24-5-9-27(33)10-6-24/h1,3-14,22H,15-21H2

> <PUBCHEM_IUPAC_INCHIKEY>
RXZYFLNIZRCITN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
574.18501827

> <PUBCHEM_MOLECULAR_FORMULA>
C31H28F2N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
574.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCOC1=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#CCOC1=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>
85.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.18501827

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
19  23  8
19  25  8
20  24  8
20  26  8
21  22  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
30  32  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
8  10  8
8  22  8
9  10  8
9  21  8

$$$$
