
 CHEMBL2315937

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.6164    6.6610   -1.2597 C   0  0  0  0  0
    1.4647    5.8019   -0.0444 C   0  0  0  0  0
    0.3581    5.0505    0.0474 N   0  0  0  0  0
    0.1997    4.3292    1.1596 C   0  0  0  0  0
    1.1137    4.3538    2.2192 C   0  0  0  0  0
    0.8806    3.5499    3.3667 C   0  0  0  0  0
   -0.2546    2.7339    3.4673 C   0  0  0  0  0
   -1.1599    2.7308    2.4030 C   0  0  0  0  0
   -0.9244    3.5212    1.2732 C   0  0  0  0  0
   -0.5039    1.8710    4.6796 C   0  0  0  0  0
   -1.6832    2.1671    5.2928 F   0  0  0  0  0
   -0.5655    0.5466    4.3703 F   0  0  0  0  0
    0.4552    1.9869    5.6393 F   0  0  0  0  0
    2.2286    5.1898    2.0304 C   0  0  0  0  0
    2.4146    5.8868    0.8970 N   0  0  0  0  0
    3.1845    5.3131    3.0686 N   0  0  0  0  0
    4.3354    6.1621    2.7239 C   0  0  0  0  0
    3.9631    7.6526    2.6860 C   0  0  0  0  0
    3.1758    8.1471    3.4972 O   0  0  0  0  0
    4.5596    8.4580    1.7477 N   0  0  0  0  0
    5.5212    8.0376    0.7134 C   0  0  0  0  0
    6.2800    9.1745   -0.0046 C   0  0  0  0  0
    7.5598    8.4365    0.1809 N   0  0  0  0  0
    6.9106    7.6267    1.2368 C   0  0  0  0  0
    7.9130    7.6460   -1.0209 C   0  0  0  0  0
    8.5207    8.5779   -2.0904 C   0  0  0  0  0
    9.8532    9.2030   -1.6515 C   0  0  0  0  0
   10.9030    8.1606   -1.2079 C   0  0  0  0  0
   10.2869    7.1611   -0.2091 C   0  0  0  0  0
    8.9708    6.5667   -0.7167 C   0  0  0  0  0
   12.1692    8.8240   -0.6951 C   0  0  0  0  0
   12.6933   10.0714   -0.9993 C   0  0  0  0  0
   13.8799   10.4114   -0.3784 N   0  0  0  0  0
   14.2721    9.4130    0.3774 C   0  0  0  0  0
   13.2685    8.0284    0.3746 S   0  0  0  0  0
   11.2983    7.4334   -2.3781 O   0  0  0  0  0
    2.6373    7.0489   -1.3399 H   0  0  0  0  0
    0.9271    7.5085   -1.1988 H   0  0  0  0  0
    1.3939    6.0860   -2.1632 H   0  0  0  0  0
    1.6085    3.5544    4.1792 H   0  0  0  0  0
   -2.0538    2.1096    2.4422 H   0  0  0  0  0
   -1.6391    3.5017    0.4529 H   0  0  0  0  0
    2.6995    5.7118    3.8756 H   0  0  0  0  0
    4.7966    5.8146    1.7958 H   0  0  0  0  0
    5.0892    6.0505    3.5116 H   0  0  0  0  0
    4.2399    9.4193    1.8009 H   0  0  0  0  0
    5.0757    7.3215    0.0114 H   0  0  0  0  0
    6.2691   10.1346    0.5267 H   0  0  0  0  0
    5.9562    9.3618   -1.0338 H   0  0  0  0  0
    7.0898    6.5489    1.2425 H   0  0  0  0  0
    7.1406    7.9980    2.2440 H   0  0  0  0  0
    7.0299    7.1505   -1.4455 H   0  0  0  0  0
    7.8216    9.3789   -2.3574 H   0  0  0  0  0
    8.6816    8.0039   -3.0127 H   0  0  0  0  0
   10.2332    9.7805   -2.5046 H   0  0  0  0  0
    9.6666    9.9192   -0.8410 H   0  0  0  0  0
   10.9675    6.3175   -0.0379 H   0  0  0  0  0
   10.1241    7.6435    0.7631 H   0  0  0  0  0
    9.1641    5.9911   -1.6318 H   0  0  0  0  0
    8.6033    5.8344    0.0087 H   0  0  0  0  0
   12.2443   10.7875   -1.6777 H   0  0  0  0  0
   15.1802    9.4549    0.9640 H   0  0  0  0  0
   12.0293    6.8465   -2.1161 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 15  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
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 27 56  1  0  0  0
 28 29  1  0  0  0
 28 36  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315937

>  <PubChem CID>
54768838

>  <Formula>
C24H27F3N6O2S

>  <Molecular Weight>
520.575000

>  <IUPAC Name>
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[2-methyl-6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)C(F)(F)F)C(=N1)NCC(=O)NC3CN(C3)C4CCC(CC4)(C5=CN=CS5)O

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)C(F)(F)F)C(=N1)NCC(=O)NC3CN(C3)C4CCC(CC4)(C5=CN=CS5)O

>  <InChI Std. ID>
InChI=1S/C24H27F3N6O2S/c1-14-30-19-3-2-15(24(25,26)27)8-18(19)22(31-14)29-10-21(34)32-16-11-33(12-16)17-4-6-23(35,7-5-17)20-9-28-13-36-20/h2-3,8-9,13,16-17,35H,4-7,10-12H2,1H3,(H,32,34)(H,29,30,31)

>  <InChI Key>
HRPXSIUYBAAHQX-UHFFFAOYSA-N

