
 CHEMBL514717

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.3112   -0.4962    0.8677 C   0  0  0  0  0
    2.7736   -0.3095    0.5898 C   0  0  0  0  0
    3.2332    0.9577    0.5531 N   0  0  0  0  0
    4.5228    1.1244    0.2179 C   0  0  0  0  0
    5.4306    0.0937   -0.0042 C   0  0  0  0  0
    6.8220    0.5748   -0.2895 C   0  0  0  0  0
    6.5669    2.3278   -0.5829 S   0  0  0  0  0
    6.3138    2.5148   -1.9989 O   0  0  0  0  0
    7.5574    3.1138    0.1158 O   0  0  0  0  0
    5.0833    2.4340    0.2637 N   0  0  0  0  0
    4.2484    3.5623   -0.0460 C   0  0  0  0  0
    4.3421    4.7424    0.7069 C   0  0  0  0  0
    3.5506    5.8560    0.3326 C   0  0  0  0  0
    2.6793    5.8086   -0.7671 C   0  0  0  0  0
    2.6214    4.6331   -1.5202 C   0  0  0  0  0
    3.4088    3.5333   -1.1739 C   0  0  0  0  0
    1.8121    6.9875   -1.1419 C   0  0  0  0  0
    2.0018    7.3875   -2.4291 F   0  0  0  0  0
    0.4841    6.7083   -1.0285 F   0  0  0  0  0
    2.0292    8.0888   -0.3712 F   0  0  0  0  0
    5.2597    4.8972    1.8954 C   0  0  0  0  0
    6.4015    5.5687    1.5800 F   0  0  0  0  0
    4.6781    5.6339    2.8906 F   0  0  0  0  0
    5.6450    3.7391    2.4970 F   0  0  0  0  0
    4.9515   -1.2196    0.0607 C   0  0  0  0  0
    3.5900   -1.4138    0.3418 C   0  0  0  0  0
    5.8019   -2.3458   -0.1450 N   0  0  0  0  0
    5.4520   -3.6788   -0.1725 C   0  0  0  0  0
    6.6029   -4.3939   -0.4005 C   0  0  0  0  0
    7.6189   -3.4241   -0.4970 C   0  0  0  0  0
    7.1311   -2.1863   -0.3399 N   0  0  0  0  0
    9.0738   -3.7282   -0.7466 C   0  0  0  0  0
    9.5064   -4.9665   -0.8976 N   0  0  0  0  0
   10.8708   -4.9606   -1.1123 C   0  0  0  0  0
   11.4669   -3.7190   -1.1235 C   0  0  0  0  0
   10.2837   -2.5087   -0.8569 S   0  0  0  0  0
    1.1532   -1.3135    1.5785 H   0  0  0  0  0
    0.7829   -0.7233   -0.0636 H   0  0  0  0  0
    0.8793    0.4131    1.2979 H   0  0  0  0  0
    7.4759    0.4602    0.5785 H   0  0  0  0  0
    7.2510    0.1638   -1.2052 H   0  0  0  0  0
    3.6189    6.7751    0.9193 H   0  0  0  0  0
    1.9649    4.5659   -2.3870 H   0  0  0  0  0
    3.3526    2.6418   -1.7952 H   0  0  0  0  0
    3.1398   -2.3990    0.3907 H   0  0  0  0  0
    4.4380   -4.0219   -0.0408 H   0  0  0  0  0
    6.7052   -5.4671   -0.4883 H   0  0  0  0  0
   11.3883   -5.9015   -1.2565 H   0  0  0  0  0
   12.5082   -3.4718   -1.2709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 26  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 48  1  0  0  0
 35 36  1  0  0  0
 35 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL514717

>  <PubChem CID>
25149345

>  <Formula>
C21H13F6N5O2S2

>  <Molecular Weight>
545.478000

>  <IUPAC Name>
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3H-[1,2]thiazolo[3,4-b]pyridine 2,2-dioxide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1=NC2=C(CS(=O)(=O)N2C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(=C1)N4C=CC(=N4)C5=NC=CS5

>  <Isomeric SMILES>
CC1=NC2=C(CS(=O)(=O)N2C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(=C1)N4C=CC(=N4)C5=NC=CS5

>  <InChI Std. ID>
InChI=1S/C21H13F6N5O2S2/c1-11-8-17(31-6-4-15(30-31)19-28-5-7-35-19)13-10-36(33,34)32(18(13)29-11)16-3-2-12(20(22,23)24)9-14(16)21(25,26)27/h2-9H,10H2,1H3

>  <InChI Key>
AQBSWKMODLRFGN-UHFFFAOYSA-N

