
 CHEMBL1912067

 42 43  0  0  0  0  0  0  0  0999 V2000
   12.6880   -1.4563   -2.7683 C   0  0  0  0  0
   13.2368   -0.7644   -3.8415 C   0  0  0  0  0
   12.3866   -0.0284   -4.6489 C   0  0  0  0  0
   11.0535    0.0639   -4.4515 N   0  0  0  0  0
   10.5314   -0.6268   -3.4033 C   0  0  0  0  0
   11.3137   -1.3948   -2.5464 C   0  0  0  0  0
    9.0876   -0.5259   -3.2048 C   0  0  0  0  0
    8.3218    0.4680   -3.7818 C   0  0  0  0  0
    6.6824    0.2748   -3.3404 S   0  0  0  0  0
    7.0977   -1.1206   -2.4187 C   0  0  0  0  0
    8.3761   -1.4199   -2.4106 N   0  0  0  0  0
    6.1301   -1.7920   -1.7622 N   0  0  0  0  0
    6.3923   -3.0379   -1.0751 C   0  0  0  0  0
    7.1005   -2.8053    0.2609 C   0  0  0  0  0
    6.3130   -1.8851    1.2000 C   0  0  0  0  0
    7.0061   -1.6669    2.5463 C   0  0  0  0  0
    8.3487   -0.9474    2.4187 C   0  0  0  0  0
    8.8823   -0.7014    3.7656 N   0  0  0  0  0
   10.4585   -0.0502    3.8809 S   0  0  0  0  0
   10.6748    0.0796    5.3111 O   0  0  0  0  0
   11.3134   -0.9155    3.0889 O   0  0  0  0  0
   10.3289    1.6547    3.0957 C   0  0  0  0  0
   11.0275    2.5950    3.7899 F   0  0  0  0  0
   10.7897    1.6717    1.8150 F   0  0  0  0  0
    9.0322    2.0804    3.0524 F   0  0  0  0  0
   13.3228   -2.0408   -2.1082 H   0  0  0  0  0
   14.3015   -0.7976   -4.0443 H   0  0  0  0  0
   12.7666    0.5243   -5.5036 H   0  0  0  0  0
   10.8664   -1.9305   -1.7150 H   0  0  0  0  0
    8.6458    1.2757   -4.4227 H   0  0  0  0  0
    5.1622   -1.5294   -1.9019 H   0  0  0  0  0
    6.9868   -3.7129   -1.7030 H   0  0  0  0  0
    5.4372   -3.5447   -0.8927 H   0  0  0  0  0
    8.0935   -2.3866    0.0700 H   0  0  0  0  0
    7.2560   -3.7742    0.7506 H   0  0  0  0  0
    5.3223   -2.3200    1.3818 H   0  0  0  0  0
    6.1469   -0.9092    0.7281 H   0  0  0  0  0
    7.1438   -2.6294    3.0543 H   0  0  0  0  0
    6.3375   -1.0747    3.1846 H   0  0  0  0  0
    8.2103    0.0038    1.8945 H   0  0  0  0  0
    9.0586   -1.5634    1.8594 H   0  0  0  0  0
    8.2441   -0.2559    4.4280 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1912067

>  <PubChem CID>
20647087

>  <Formula>
C14H17F3N4O2S2

>  <Molecular Weight>
394.431000

>  <IUPAC Name>
1,1,1-trifluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]methanesulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=NC(=C1)C2=CSC(=N2)NCCCCCNS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=NC(=C1)C2=CSC(=N2)NCCCCCNS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C14H17F3N4O2S2/c15-14(16,17)25(22,23)20-9-4-1-3-8-19-13-21-12(10-24-13)11-6-2-5-7-18-11/h2,5-7,10,20H,1,3-4,8-9H2,(H,19,21)

>  <InChI Key>
BOGGMEHYSZTNRH-UHFFFAOYSA-N

