
 CID 136036526

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.4085    9.0978    1.1551 C   0  0  0  0  0
    6.5935    7.8745    0.7129 C   0  0  0  0  0
    6.3931    7.9440   -0.8084 C   0  0  0  0  0
    7.2868    6.5430    1.1253 C   0  0  0  0  0
    7.5059    6.4185    2.6245 C   0  0  0  0  0
    6.4238    6.4328    3.5176 C   0  0  0  0  0
    6.6463    6.3301    4.8868 C   0  0  0  0  0
    7.9320    6.1992    5.3964 C   0  0  0  0  0
    9.0158    6.1691    4.5218 C   0  0  0  0  0
    8.8046    6.2783    3.1440 C   0  0  0  0  0
    5.6044    6.3611    5.7281 F   0  0  0  0  0
    6.4586    5.4164    0.6539 N   0  0  0  0  0
    7.0447    4.5152   -0.0531 C   0  0  0  0  0
    6.2001    3.3638   -0.6077 C   0  0  0  0  0
    6.9155    2.5211   -1.2855 N   0  0  0  0  0
    8.4680    3.0490   -1.4311 S   0  0  0  0  0
    8.3479    4.3694   -0.4320 N   0  0  0  0  0
    9.2332    1.8930   -0.7153 O   0  0  0  0  0
    4.8597    3.3353   -0.3176 N   0  0  0  0  0
    3.8269    2.7168   -1.0530 C   0  0  0  0  0
    4.0538    1.7704   -2.0599 C   0  0  0  0  0
    2.9958    1.2181   -2.7858 C   0  0  0  0  0
    1.6877    1.6102   -2.5176 C   0  0  0  0  0
    1.4252    2.5403   -1.5041 C   0  0  0  0  0
    2.4906    3.0495   -0.7461 C   0  0  0  0  0
    2.3010    3.8975    0.3239 O   0  0  0  0  0
    0.0012    2.8704   -1.2512 C   0  0  0  0  0
   -0.8045    1.9401   -1.2684 O   0  0  0  0  0
   -0.3815    4.1890   -0.9739 N   0  0  0  0  0
    0.3240    5.3639   -1.4794 C   0  0  0  0  0
   -1.7939    4.3982   -0.6893 C   0  0  0  0  0
    6.9346   10.0245    0.8135 H   0  0  0  0  0
    8.4229    9.0677    0.7423 H   0  0  0  0  0
    7.4859    9.1576    2.2449 H   0  0  0  0  0
    5.6017    7.9384    1.1783 H   0  0  0  0  0
    7.3471    7.8477   -1.3383 H   0  0  0  0  0
    5.9412    8.8989   -1.0978 H   0  0  0  0  0
    5.7263    7.1506   -1.1605 H   0  0  0  0  0
    8.2712    6.5481    0.6390 H   0  0  0  0  0
    5.4036    6.5220    3.1559 H   0  0  0  0  0
    8.0795    6.1196    6.4685 H   0  0  0  0  0
   10.0250    6.0628    4.9121 H   0  0  0  0  0
    9.6667    6.2613    2.4810 H   0  0  0  0  0
    9.0029    4.3488    0.3390 H   0  0  0  0  0
    4.5173    4.0948    0.2736 H   0  0  0  0  0
    5.0574    1.4301   -2.2978 H   0  0  0  0  0
    3.1972    0.4790   -3.5580 H   0  0  0  0  0
    0.8693    1.1752   -3.0885 H   0  0  0  0  0
    1.3480    3.9068    0.5388 H   0  0  0  0  0
    1.3535    5.1584   -1.7691 H   0  0  0  0  0
    0.3125    6.1356   -0.7032 H   0  0  0  0  0
   -0.2028    5.7322   -2.3650 H   0  0  0  0  0
   -2.3367    4.4684   -1.6375 H   0  0  0  0  0
   -1.9214    5.3219   -0.1183 H   0  0  0  0  0
   -2.2022    3.5653   -0.1087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 12 13  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
CID 136036526

>  <PubChem CID>
136036526

>  <Formula>
C21H24FN5O3S

>  <Molecular Weight>
445.513000

>  <IUPAC Name>
3-[[4-[(1R)-1-(3-fluorophenyl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(C1=CC(=CC=C1)F)N=C2C(=N[S+](N2)[O-])NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC(C)[C@H](C1=CC(=CC=C1)F)N=C2C(=N[S+](N2)[O-])NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H24FN5O3S/c1-12(2)17(13-7-5-8-14(22)11-13)24-20-19(25-31(30)26-20)23-16-10-6-9-15(18(16)28)21(29)27(3)4/h5-12,17,28H,1-4H3,(H,23,25)(H,24,26)/t17-,31?/m1/s1

>  <InChI Key>
FXZPQNIHNJKMLA-WYXXSATOSA-N

