146523986
  -OEChem-04242409482D

 45 47  0     0  0  0  0  0  0999 V2000
    3.8968    2.9234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -4.2334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -4.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    2.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    2.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -3.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -3.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942   -2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0453   -2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1553   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -1.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -1.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -2.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -2.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    0.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -0.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    4.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    4.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  2  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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  3  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146523986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHwQYQAAACAih1hIxxZIIBALiGSRiRHjSDDAhIgAYmDg2bJgMJmLE8duOvCjmiBjI6AeQQAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[2-(3-but-3-ynyl-3-diazirinyl)ethoxy]-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[5-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16F3N5O3S/c1-2-3-8-16(23-24-16)9-10-28-15-11-14(17(18,19)20)22-25(15)12-4-6-13(7-5-12)29(21,26)27/h1,4-7,11H,3,8-10H2,(H2,21,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PHYDUMPHHQCVBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
427.09259505

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16F3N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCOC2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCOC2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.09259505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
10  18  8
11  22  8
18  20  8
19  23  8
19  24  8
20  22  8
23  26  8
24  27  8
25  26  8
25  27  8

$$$$
