
 CHEMBL2334976

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.6311    7.0560   -2.0912 C   0  0  0  0  0
    4.1979    5.7570   -2.6430 C   0  0  0  0  0
    3.9564    4.6044   -1.7021 C   0  0  0  0  0
    2.7638    3.8911   -1.7606 C   0  0  0  0  0
    2.5574    2.8598   -0.8525 C   0  0  0  0  0
    3.5468    2.5576    0.0785 C   0  0  0  0  0
    4.7341    3.2812    0.0557 C   0  0  0  0  0
    4.9306    4.3248   -0.8001 N   0  0  0  0  0
    5.8456    2.9775    0.9575 C   0  0  0  0  0
    6.5974    3.9987    1.5368 C   0  0  0  0  0
    7.7582    3.3148    2.5675 S   0  0  0  0  0
    7.3541    1.7537    2.2947 N   0  0  0  0  0
    6.3369    1.6803    1.4278 C   0  0  0  0  0
    5.8770    0.3130    1.0918 C   0  0  0  0  0
    5.9063   -0.6551    2.1345 C   0  0  0  0  0
    5.5423   -1.9178    1.6898 C   0  0  0  0  0
    5.5535   -3.0559    2.4455 C   0  0  0  0  0
    5.1737   -4.0409    1.5797 N   0  0  0  0  0
    4.8765   -3.6067    0.3347 N   0  0  0  0  0
    5.1382   -2.2884    0.3618 C   0  0  0  0  0
    5.0849   -1.3257   -0.6596 C   0  0  0  0  0
    5.4939   -0.0280   -0.2526 C   0  0  0  0  0
    5.0938   -5.4491    1.8876 C   0  0  0  0  0
    6.5053    5.3723    1.3460 N   0  0  0  0  0
    7.1938    6.3260    2.0668 C   0  0  0  0  0
    7.9171    6.1379    3.0359 O   0  0  0  0  0
    6.9789    7.7305    1.5927 C   0  0  0  0  0
    6.8306    8.8420    2.6142 C   0  0  0  0  0
    8.0871    8.7505    1.7940 C   0  0  0  0  0
    8.3856    9.7777    0.7594 C   0  0  0  0  0
    3.8191    7.8785   -2.7885 H   0  0  0  0  0
    4.0913    7.3116   -1.1307 H   0  0  0  0  0
    2.5490    6.9845   -1.9365 H   0  0  0  0  0
    5.2763    5.8699   -2.8066 H   0  0  0  0  0
    3.7551    5.5384   -3.6221 H   0  0  0  0  0
    2.0022    4.1345   -2.4949 H   0  0  0  0  0
    1.6318    2.2905   -0.8713 H   0  0  0  0  0
    3.3808    1.7606    0.7952 H   0  0  0  0  0
    6.2255   -0.4326    3.1449 H   0  0  0  0  0
    5.8151   -3.2568    3.4747 H   0  0  0  0  0
    4.7983   -1.5675   -1.6731 H   0  0  0  0  0
    5.5384    0.7366   -1.0289 H   0  0  0  0  0
    5.1358   -6.0268    0.9608 H   0  0  0  0  0
    4.1520   -5.6311    2.4100 H   0  0  0  0  0
    5.9409   -5.7174    2.5252 H   0  0  0  0  0
    5.8723    5.6545    0.6018 H   0  0  0  0  0
    6.3843    7.8327    0.6901 H   0  0  0  0  0
    6.9042    8.5872    3.6676 H   0  0  0  0  0
    6.1279    9.6396    2.4055 H   0  0  0  0  0
    8.9922    8.4228    2.2978 H   0  0  0  0  0
    7.4774   10.1615    0.2846 H   0  0  0  0  0
    9.0269    9.3530   -0.0186 H   0  0  0  0  0
    8.9159   10.6210    1.2133 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
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 24 25  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2334976

>  <PubChem CID>
44230992

>  <Formula>
C23H23N5OS

>  <Molecular Weight>
417.531000

>  <IUPAC Name>
(1R,2R)-N-[4-(6-ethylpyridin-2-yl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=CC(=N1)C2=C(SN=C2C3=CC4=CN(N=C4C=C3)C)NC(=O)C5CC5C

>  <Isomeric SMILES>
CCC1=CC=CC(=N1)C2=C(SN=C2C3=CC4=CN(N=C4C=C3)C)NC(=O)[C@@H]5C[C@H]5C

>  <InChI Std. ID>
InChI=1S/C23H23N5OS/c1-4-16-6-5-7-19(24-16)20-21(14-8-9-18-15(11-14)12-28(3)26-18)27-30-23(20)25-22(29)17-10-13(17)2/h5-9,11-13,17H,4,10H2,1-3H3,(H,25,29)/t13-,17-/m1/s1

>  <InChI Key>
BWXIPDFABPPPPW-CXAGYDPISA-N

