
 CHEMBL2031484

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.6306   -1.4048    0.0460 C   0  0  0  0  0
    3.6321   -0.9434   -1.0210 C   0  0  0  0  0
    3.6003   -1.8558   -2.2506 C   0  0  0  0  0
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    1.9920   -0.2318   -3.3432 C   0  0  0  0  0
    2.1425    0.6933   -2.2105 N   0  0  0  0  0
    3.3833    0.5424   -1.4062 C   0  0  0  0  0
    4.6097    1.1669   -2.1244 C   0  0  0  0  0
    5.8122    1.1765   -1.3081 N   0  0  0  0  0
    7.0207    1.6314   -1.7802 C   0  0  0  0  0
    7.1680    2.0876   -2.9100 O   0  0  0  0  0
    8.1693    1.6038   -0.8247 C   0  0  0  0  0
    9.1690    2.5720   -1.0323 C   0  0  0  0  0
   10.2558    2.6586   -0.1728 C   0  0  0  0  0
   10.3578    1.7652    0.8864 C   0  0  0  0  0
    9.3766    0.7801    1.0885 C   0  0  0  0  0
    8.2506    0.6817    0.2351 C   0  0  0  0  0
    7.3060   -0.2729    0.4542 N   0  0  0  0  0
    7.4732   -1.1433    1.4764 C   0  0  0  0  0
    8.5422   -1.1099    2.3446 C   0  0  0  0  0
    9.5020   -0.1280    2.1493 C   0  0  0  0  0
    1.4062    1.9093   -2.0662 C   0  0  0  0  0
    1.7098    2.7156   -1.1887 O   0  0  0  0  0
    0.2377    2.1619   -2.9584 C   0  0  0  0  0
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   -2.0597    2.6915   -3.9554 S   0  0  0  0  0
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    0.2333    1.6456   -4.2652 N   0  0  0  0  0
   -1.2934    1.1779   -6.1472 C   0  0  0  0  0
   -1.3360    3.7998   -1.5514 C   0  0  0  0  0
   -2.1160    4.9533   -1.8056 C   0  0  0  0  0
   -2.6372    5.7342   -0.7707 C   0  0  0  0  0
   -2.3570    5.3907    0.5403 C   0  0  0  0  0
   -1.5645    4.2865    0.8280 C   0  0  0  0  0
   -1.0632    3.4893   -0.2127 C   0  0  0  0  0
   -2.8607    6.1287    1.5380 F   0  0  0  0  0
    2.7741   -0.8367    0.9712 H   0  0  0  0  0
    2.7773   -2.4643    0.2822 H   0  0  0  0  0
    1.5920   -1.2679   -0.2695 H   0  0  0  0  0
    4.6232   -1.0501   -0.5664 H   0  0  0  0  0
    3.7131   -2.9049   -1.9515 H   0  0  0  0  0
    4.4493   -1.6312   -2.9068 H   0  0  0  0  0
    2.3517   -2.2643   -3.9562 H   0  0  0  0  0
    1.4785   -2.1113   -2.4437 H   0  0  0  0  0
    2.6364    0.1344   -4.1512 H   0  0  0  0  0
    0.9662   -0.2552   -3.6999 H   0  0  0  0  0
    3.2522    1.1007   -0.4701 H   0  0  0  0  0
    4.3986    2.2068   -2.4005 H   0  0  0  0  0
    4.8397    0.6400   -3.0574 H   0  0  0  0  0
    5.8276    0.6956   -0.4105 H   0  0  0  0  0
    9.0837    3.2721   -1.8623 H   0  0  0  0  0
   11.0158    3.4205   -0.3272 H   0  0  0  0  0
   11.2129    1.8406    1.5558 H   0  0  0  0  0
    6.6950   -1.8954    1.5772 H   0  0  0  0  0
    8.6290   -1.8285    3.1518 H   0  0  0  0  0
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   -0.8611    1.7620   -6.9644 H   0  0  0  0  0
   -2.3765    1.1186   -6.2945 H   0  0  0  0  0
   -2.3453    5.2563   -2.8258 H   0  0  0  0  0
   -3.2593    6.5973   -0.9856 H   0  0  0  0  0
   -1.3466    4.0445    1.8635 H   0  0  0  0  0
   -0.4654    2.6210    0.0506 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  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
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 25 30  1  0  0  0
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 27 29  1  0  0  0
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 29 59  1  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031484

>  <PubChem CID>
70681619

>  <Formula>
C28H27FN4O2S

>  <Molecular Weight>
502.608000

>  <IUPAC Name>
N-[[(2S,3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCN(C1CNC(=O)C2=CC=CC3=C2N=CC=C3)C(=O)C4=C(SC(=N4)C)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C[C@@H]1CCCN([C@@H]1CNC(=O)C2=CC=CC3=C2N=CC=C3)C(=O)C4=C(SC(=N4)C)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C28H27FN4O2S/c1-17-6-5-15-33(28(35)25-26(36-18(2)32-25)20-10-12-21(29)13-11-20)23(17)16-31-27(34)22-9-3-7-19-8-4-14-30-24(19)22/h3-4,7-14,17,23H,5-6,15-16H2,1-2H3,(H,31,34)/t17-,23-/m1/s1

>  <InChI Key>
AIQBJVPTNVSUNF-UZUQRXQVSA-N

