
 CHEMBL2315923

 60 64  0  0  0  0  0  0  0  0999 V2000
   -0.4822   -0.6283    0.4820 C   0  0  0  0  0
   -0.3537    0.7903   -0.0680 C   0  0  0  0  0
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   -1.2086    0.0984    2.7815 N   0  0  0  0  0
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   -0.8507   -1.2577    4.4045 C   0  0  0  0  0
    0.0166   -0.3651    3.4969 C   0  0  0  0  0
   -0.5185   -1.2391    5.8368 N   0  0  0  0  0
    0.6638   -1.7453    6.3279 C   0  0  0  0  0
    1.5545   -2.1847    5.5994 O   0  0  0  0  0
    0.8217   -1.6373    7.8463 C   0  0  0  0  0
   -0.0366   -2.5657    8.6038 N   0  0  0  0  0
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   -1.8438   -1.0767    8.2609 N   0  0  0  0  0
   -3.0781   -0.6820    8.6063 C   0  0  0  0  0
   -3.8430   -1.2189    9.5575 N   0  0  0  0  0
   -3.3317   -2.2551   10.2246 C   0  0  0  0  0
   -2.0582   -2.7786    9.9590 C   0  0  0  0  0
   -1.6000   -3.8912   10.7196 C   0  0  0  0  0
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   -1.7523   -5.2354   13.9165 F   0  0  0  0  0
   -2.6625   -6.6741   12.5639 F   0  0  0  0  0
   -0.6161   -6.0126   12.2357 F   0  0  0  0  0
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   -1.4632    1.5047   -3.1831 C   0  0  0  0  0
   -1.9528    0.8169   -4.3262 C   0  0  0  0  0
   -2.7584   -0.2152   -4.1013 N   0  0  0  0  0
   -2.9569   -0.3709   -2.4669 S   0  0  0  0  0
   -1.5183    2.7975   -0.6658 O   0  0  0  0  0
   -0.7543   -1.3118   -0.3317 H   0  0  0  0  0
    0.5000   -0.9690    0.8255 H   0  0  0  0  0
    0.4021    0.8020   -0.8646 H   0  0  0  0  0
    0.0572    1.4402    0.7159 H   0  0  0  0  0
   -2.7678    1.8414    1.2379 H   0  0  0  0  0
   -3.8096    1.3531   -0.0613 H   0  0  0  0  0
   -3.6805   -0.3141    1.7735 H   0  0  0  0  0
   -3.2015   -1.0153    0.2607 H   0  0  0  0  0
   -1.6211   -1.7997    1.8806 H   0  0  0  0  0
   -2.9557   -0.8278    3.7975 H   0  0  0  0  0
   -2.1915    0.5083    4.6683 H   0  0  0  0  0
   -0.9634   -2.2862    4.0373 H   0  0  0  0  0
    0.5211    0.4584    4.0223 H   0  0  0  0  0
    0.7772   -0.8936    2.9181 H   0  0  0  0  0
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   -4.2605   -4.2995   12.7949 H   0  0  0  0  0
   -5.0831   -2.4154   11.4409 H   0  0  0  0  0
   -0.8014    2.3604   -3.2085 H   0  0  0  0  0
   -1.7285    1.0564   -5.3572 H   0  0  0  0  0
   -1.3028    3.1196    0.2266 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
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 25 57  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315923

>  <PubChem CID>
68003782

>  <Formula>
C23H25F3N6O2S

>  <Molecular Weight>
506.548000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)(C5=CC=NS5)O

>  <Isomeric SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)(C5=CC=NS5)O

>  <InChI Std. ID>
InChI=1S/C23H25F3N6O2S/c24-23(25,26)14-1-2-18-17(9-14)21(29-13-28-18)27-10-20(33)31-15-11-32(12-15)16-3-6-22(34,7-4-16)19-5-8-30-35-19/h1-2,5,8-9,13,15-16,34H,3-4,6-7,10-12H2,(H,31,33)(H,27,28,29)

>  <InChI Key>
UAISHSJUKZZNTF-UHFFFAOYSA-N

