
 CHEMBL2381089

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.6740    1.1542   -3.1061 C   0  0  0  0  0
    3.7532    0.7035   -2.1669 C   0  0  0  0  0
    4.4976    1.6714   -1.5735 N   0  0  0  0  0
    5.4693    1.3140   -0.7123 C   0  0  0  0  0
    5.7064   -0.0229   -0.4074 C   0  0  0  0  0
    4.9786   -1.0281   -1.0566 C   0  0  0  0  0
    3.9823   -0.6487   -1.9531 C   0  0  0  0  0
    5.2546   -2.4804   -0.7937 C   0  0  0  0  0
    4.1998   -3.1140   -0.2118 F   0  0  0  0  0
    5.5178   -3.1721   -1.9381 F   0  0  0  0  0
    6.3214   -2.6995    0.0244 F   0  0  0  0  0
    6.2053    2.2848   -0.0268 N   0  0  0  0  0
    6.2328    3.6214   -0.6277 C   0  0  0  0  0
    7.5471    4.3652   -0.2564 C   0  0  0  0  0
    7.6305    5.7409   -0.9270 C   0  0  0  0  0
    7.2795    6.7164    0.1660 C   0  0  0  0  0
    7.8269    8.1279    0.0991 C   0  0  0  0  0
    6.3618    7.8880   -0.1096 C   0  0  0  0  0
    7.2409    5.9997    1.4924 C   0  0  0  0  0
    7.6650    4.6484    1.1759 N   0  0  0  0  0
    8.0870    3.6716    2.0778 C   0  0  0  0  0
    8.5146    2.5989    1.6433 O   0  0  0  0  0
    7.9892    3.9586    3.5322 C   0  0  0  0  0
    8.6991    3.3290    4.5625 C   0  0  0  0  0
    8.1744    3.9761    6.0884 S   0  0  0  0  0
    7.1482    5.0746    5.2940 C   0  0  0  0  0
    7.1064    4.9546    3.9907 N   0  0  0  0  0
    6.3752    6.0816    6.0694 C   0  0  0  0  0
    9.7436    2.2861    4.6009 C   0  0  0  0  0
   10.8859    2.4438    5.4101 C   0  0  0  0  0
   11.8630    1.4482    5.4958 C   0  0  0  0  0
   11.7313    0.2805    4.7503 C   0  0  0  0  0
   10.6139    0.1063    3.9390 C   0  0  0  0  0
    9.6204    1.0910    3.8801 C   0  0  0  0  0
    1.9193    0.3737   -3.2498 H   0  0  0  0  0
    3.1057    1.4088   -4.0765 H   0  0  0  0  0
    2.1641    2.0351   -2.7001 H   0  0  0  0  0
    6.4719   -0.2818    0.3184 H   0  0  0  0  0
    3.3851   -1.3996   -2.4668 H   0  0  0  0  0
    7.1399    1.9574    0.2239 H   0  0  0  0  0
    5.3584    4.1881   -0.2833 H   0  0  0  0  0
    6.1910    3.5579   -1.7224 H   0  0  0  0  0
    8.3949    3.7450   -0.5744 H   0  0  0  0  0
    6.9808    5.8273   -1.8035 H   0  0  0  0  0
    8.6621    5.9212   -1.2535 H   0  0  0  0  0
    8.4248    8.4119   -0.7594 H   0  0  0  0  0
    8.1357    8.6092    1.0212 H   0  0  0  0  0
    5.6812    8.2090    0.6709 H   0  0  0  0  0
    5.9689    8.0196   -1.1125 H   0  0  0  0  0
    7.9222    6.4522    2.2180 H   0  0  0  0  0
    6.2181    5.9665    1.8812 H   0  0  0  0  0
    5.8951    6.7965    5.3924 H   0  0  0  0  0
    7.0296    6.6476    6.7399 H   0  0  0  0  0
    5.5939    5.5975    6.6627 H   0  0  0  0  0
   11.0269    3.3475    5.9978 H   0  0  0  0  0
   12.7258    1.5873    6.1420 H   0  0  0  0  0
   12.4932   -0.4918    4.8048 H   0  0  0  0  0
   10.5046   -0.8028    3.3529 H   0  0  0  0  0
    8.7447    0.9005    3.2659 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381089

>  <PubChem CID>
71602482

>  <Formula>
C25H25F3N4OS

>  <Molecular Weight>
486.557000

>  <IUPAC Name>
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(6S)-6-[[[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=CC(=C1)C(F)(F)F)NCC2CC3(CC3)CN2C(=O)C4=C(SC(=N4)C)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=NC(=CC(=C1)C(F)(F)F)NC[C@@H]2CC3(CC3)CN2C(=O)C4=C(SC(=N4)C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H25F3N4OS/c1-15-10-18(25(26,27)28)11-20(30-15)29-13-19-12-24(8-9-24)14-32(19)23(33)21-22(34-16(2)31-21)17-6-4-3-5-7-17/h3-7,10-11,19H,8-9,12-14H2,1-2H3,(H,29,30)/t19-/m0/s1

>  <InChI Key>
AJNCVXFJWXFNFR-IBGZPJMESA-N

