
 CHEMBL3985434

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.6683   -2.1531   -0.0005 C   0  0  0  0  0
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    1.4472    0.2461    4.7830 N   0  0  0  0  0
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   -0.2742    0.4960    6.2769 O   0  0  0  0  0
    1.7308    1.8025    6.6731 C   0  0  0  0  0
    0.9231    2.4393    7.7231 N   0  0  0  0  0
    1.5325    2.8741    8.9139 C   0  0  0  0  0
    0.7767    3.0155   10.1173 C   0  0  0  0  0
   -0.6037    2.6979   10.2416 C   0  0  0  0  0
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   -0.5944    3.2928   12.5704 C   0  0  0  0  0
    0.7582    3.6217   12.4591 C   0  0  0  0  0
    1.4521    3.4990   11.2636 C   0  0  0  0  0
    2.7429    3.8568   11.2587 N   0  0  0  0  0
    3.4123    3.7752   10.0953 C   0  0  0  0  0
    2.8586    3.3122    8.9177 C   0  0  0  0  0
   -2.7584    2.4795   11.5732 C   0  0  0  0  0
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   -3.5160    3.5385   11.9721 F   0  0  0  0  0
   -3.3121    2.0421   10.4086 F   0  0  0  0  0
    1.3891   -1.2106   -2.9860 C   0  0  0  0  0
    1.9805   -2.3382   -3.3449 N   0  0  0  0  0
    1.3775   -2.8632   -4.4683 C   0  0  0  0  0
    0.3396   -2.1234   -4.9839 C   0  0  0  0  0
    0.1147   -0.7131   -4.0410 S   0  0  0  0  0
    2.7855    0.5890   -2.3419 O   0  0  0  0  0
    1.2168   -2.8706   -0.6972 H   0  0  0  0  0
    2.2563   -2.7588    0.6981 H   0  0  0  0  0
    3.4003   -1.8067   -1.2461 H   0  0  0  0  0
    3.1351   -0.5626   -0.0593 H   0  0  0  0  0
    1.2057    1.1474   -0.3954 H   0  0  0  0  0
    0.1647    1.0337   -1.7756 H   0  0  0  0  0
   -0.9433    0.1354    0.2335 H   0  0  0  0  0
   -0.7686   -1.1178   -0.9701 H   0  0  0  0  0
   -0.1853   -2.1550    1.0861 H   0  0  0  0  0
   -1.0163   -0.7222    2.6202 H   0  0  0  0  0
   -0.2440    0.8656    2.7915 H   0  0  0  0  0
    0.1534   -1.4514    4.6143 H   0  0  0  0  0
    2.6618   -1.4544    3.0737 H   0  0  0  0  0
    1.3050   -2.5751    2.8480 H   0  0  0  0  0
    2.3198    0.6295    4.4393 H   0  0  0  0  0
    2.1122    2.5634    5.9830 H   0  0  0  0  0
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    4.4448    4.1110   10.1329 H   0  0  0  0  0
    3.4672    3.3089    8.0222 H   0  0  0  0  0
    1.7424   -3.7985   -4.8786 H   0  0  0  0  0
   -0.2707   -2.3320   -5.8506 H   0  0  0  0  0
    3.4472    0.0701   -2.8355 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
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  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
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 31 32  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
 33 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3985434

>  <PubChem CID>
70642293

>  <Formula>
C24H26F3N5O2S

>  <Molecular Weight>
505.560000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=C4C=C(C=CC4=NC=C3)C(F)(F)F)(C5=NC=CS5)O

>  <Isomeric SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=C4C=C(C=CC4=NC=C3)C(F)(F)F)(C5=NC=CS5)O

>  <InChI Std. ID>
InChI=1S/C24H26F3N5O2S/c25-24(26,27)15-1-2-19-18(11-15)20(5-8-28-19)30-12-21(33)31-16-13-32(14-16)17-3-6-23(34,7-4-17)22-29-9-10-35-22/h1-2,5,8-11,16-17,34H,3-4,6-7,12-14H2,(H,28,30)(H,31,33)

>  <InChI Key>
WKYQBMJQWWZXTR-UHFFFAOYSA-N

