
 CHEMBL2011740

 53 56  0  0  0  0  0  0  0  0999 V2000
    6.0007   -0.9902   -1.8715 C   0  0  0  0  0
    5.8492    0.0889   -0.8114 C   0  0  0  0  0
    4.4385    0.6822   -0.8051 C   0  0  0  0  0
    4.2174    1.6964    0.3237 C   0  0  0  0  0
    4.8863    2.9863    0.0903 N   0  0  0  0  0
    4.2271    4.1143   -0.4177 C   0  0  0  0  0
    4.6393    5.3623   -0.3979 N   0  0  0  0  0
    3.7138    6.2466   -0.9102 N   0  0  0  0  0
    2.5878    5.6520   -1.2497 C   0  0  0  0  0
    2.6757    3.9391   -1.1412 S   0  0  0  0  0
    1.4038    6.3469   -1.7494 C   0  0  0  0  0
    0.1235    6.0983   -1.1851 C   0  0  0  0  0
   -0.3830    5.2368   -0.1638 C   0  0  0  0  0
   -1.7343    5.4564   -0.0430 C   0  0  0  0  0
   -2.0783    6.4398   -0.9296 N   0  0  0  0  0
   -0.9702    6.8467   -1.6463 C   0  0  0  0  0
   -0.8400    7.8241   -2.6476 C   0  0  0  0  0
    0.4286    8.0621   -3.1792 C   0  0  0  0  0
    1.5328    7.3435   -2.7341 C   0  0  0  0  0
   -3.4133    6.9804   -1.0603 C   0  0  0  0  0
    6.1851    3.1065    0.6251 C   0  0  0  0  0
    6.6626    2.2585    1.3866 O   0  0  0  0  0
    7.1089    4.2122    0.2675 C   0  0  0  0  0
    7.8520    4.8045    1.2959 C   0  0  0  0  0
    8.7704    5.8161    1.0098 C   0  0  0  0  0
    8.9673    6.2435   -0.3116 C   0  0  0  0  0
    8.2480    5.6157   -1.3444 C   0  0  0  0  0
    7.3395    4.5903   -1.0603 C   0  0  0  0  0
    9.9259    7.3650   -0.6311 C   0  0  0  0  0
   10.8604    7.0055   -1.5554 F   0  0  0  0  0
    9.2972    8.4589   -1.1432 F   0  0  0  0  0
   10.6262    7.8097    0.4499 F   0  0  0  0  0
    7.0009   -1.4320   -1.8192 H   0  0  0  0  0
    5.8652   -0.5733   -2.8743 H   0  0  0  0  0
    5.2684   -1.7908   -1.7278 H   0  0  0  0  0
    6.5910    0.8709   -1.0029 H   0  0  0  0  0
    6.0732   -0.3443    0.1706 H   0  0  0  0  0
    3.7186   -0.1348   -0.6694 H   0  0  0  0  0
    4.2242    1.1396   -1.7777 H   0  0  0  0  0
    4.5618    1.2656    1.2718 H   0  0  0  0  0
    3.1441    1.8547    0.4732 H   0  0  0  0  0
    0.1763    4.5288    0.4324 H   0  0  0  0  0
   -2.4676    5.0041    0.6123 H   0  0  0  0  0
   -1.6924    8.4008   -2.9920 H   0  0  0  0  0
    0.5552    8.8303   -3.9392 H   0  0  0  0  0
    2.5144    7.5679   -3.1503 H   0  0  0  0  0
   -3.3532    8.0557   -1.2444 H   0  0  0  0  0
   -3.9632    6.8083   -0.1309 H   0  0  0  0  0
   -3.9065    6.4713   -1.8916 H   0  0  0  0  0
    7.7170    4.4734    2.3241 H   0  0  0  0  0
    9.3306    6.2695    1.8264 H   0  0  0  0  0
    8.3924    5.9293   -2.3765 H   0  0  0  0  0
    6.8068    4.1088   -1.8751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
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 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2011740

>  <PubChem CID>
70685210

>  <Formula>
C23H21F3N4OS

>  <Molecular Weight>
458.503000

>  <IUPAC Name>
N-butyl-N-[5-(1-methylindol-4-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(C1=NN=C(S1)C2=C3C=CN(C3=CC=C2)C)C(=O)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCCCN(C1=NN=C(S1)C2=C3C=CN(C3=CC=C2)C)C(=O)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H21F3N4OS/c1-3-4-13-30(21(31)15-8-10-16(11-9-15)23(24,25)26)22-28-27-20(32-22)18-6-5-7-19-17(18)12-14-29(19)2/h5-12,14H,3-4,13H2,1-2H3

>  <InChI Key>
AUJUIOZTFOZLJZ-UHFFFAOYSA-N

