
 CHEMBL2315938

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.2883   -2.3746    4.2386 C   0  0  0  0  0
    2.8731   -3.3028    3.1719 C   0  0  0  0  0
    1.8570   -4.3619    2.6944 C   0  0  0  0  0
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    0.0010   -2.6955    3.2994 C   0  0  0  0  0
    1.0241   -1.6264    3.7554 C   0  0  0  0  0
    1.2904   -0.7122    2.6193 N   0  0  0  0  0
    0.2175    0.3179    2.4912 C   0  0  0  0  0
    1.0683    1.3079    3.3150 C   0  0  0  0  0
    2.2438    0.3800    2.9480 C   0  0  0  0  0
    1.1258    2.6959    2.8033 N   0  0  0  0  0
    2.2563    3.4799    2.9066 C   0  0  0  0  0
    3.3303    3.0596    3.3338 O   0  0  0  0  0
    2.0950    4.9197    2.4142 C   0  0  0  0  0
    2.2750    5.0185    0.9601 N   0  0  0  0  0
    1.1482    4.8477    0.1453 C   0  0  0  0  0
   -0.0387    4.6230    0.7365 N   0  0  0  0  0
   -1.1382    4.5513   -0.0510 C   0  0  0  0  0
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    0.0849    4.8628   -1.9766 C   0  0  0  0  0
    1.2736    4.9929   -1.2503 C   0  0  0  0  0
    2.4842    5.2698   -1.9407 C   0  0  0  0  0
    2.5195    5.3954   -3.3388 C   0  0  0  0  0
    1.3239    5.2401   -4.0424 C   0  0  0  0  0
    0.1323    4.9822   -3.3604 C   0  0  0  0  0
    3.8049    5.6876   -4.0751 C   0  0  0  0  0
    4.1615    4.6737   -4.9109 F   0  0  0  0  0
    3.7181    6.8021   -4.8509 F   0  0  0  0  0
    4.8698    5.8852   -3.2506 F   0  0  0  0  0
   -2.5035    4.3656    0.6188 C   0  0  0  0  0
   -3.3632    5.4032    0.3974 F   0  0  0  0  0
   -3.1584    3.2406    0.2015 F   0  0  0  0  0
   -2.4226    4.2446    1.9815 F   0  0  0  0  0
    1.6280   -5.4598    3.7229 C   0  0  0  0  0
    2.4457   -5.8833    4.7620 C   0  0  0  0  0
    1.9754   -6.9233    5.5404 N   0  0  0  0  0
    0.8261   -7.3319    5.0574 C   0  0  0  0  0
    0.2429   -6.4935    3.6863 S   0  0  0  0  0
    2.4273   -5.0415    1.5722 O   0  0  0  0  0
    2.0262   -2.9596    5.1294 H   0  0  0  0  0
    3.0633   -1.6799    4.5755 H   0  0  0  0  0
    3.7901   -3.7727    3.5468 H   0  0  0  0  0
    3.2080   -2.7048    2.3136 H   0  0  0  0  0
    0.7889   -3.0690    1.3225 H   0  0  0  0  0
   -0.2003   -4.3547    1.9181 H   0  0  0  0  0
   -0.9076   -2.2241    2.9060 H   0  0  0  0  0
   -0.3198   -3.2772    4.1726 H   0  0  0  0  0
    0.6051   -1.0831    4.6123 H   0  0  0  0  0
   -0.7583    0.0778    2.9266 H   0  0  0  0  0
    0.0505    0.6233    1.4500 H   0  0  0  0  0
    0.8256    1.2999    4.3853 H   0  0  0  0  0
    2.8164    0.6957    2.0662 H   0  0  0  0  0
    2.9595    0.2150    3.7564 H   0  0  0  0  0
    0.3199    3.1250    2.3553 H   0  0  0  0  0
    2.8835    5.5116    2.8945 H   0  0  0  0  0
    1.1471    5.3438    2.7659 H   0  0  0  0  0
    3.0502    4.4379    0.6464 H   0  0  0  0  0
    3.4076    5.4043   -1.3776 H   0  0  0  0  0
    1.3093    5.3288   -5.1296 H   0  0  0  0  0
   -0.7915    4.8788   -3.9284 H   0  0  0  0  0
    3.4121   -5.4609    5.0094 H   0  0  0  0  0
    0.2757   -8.1539    5.4958 H   0  0  0  0  0
    2.5965   -4.3786    0.8824 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 51  1  0  0  0
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 11 54  1  0  0  0
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 14 15  1  0  0  0
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 24 25  2  0  0  0
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 25 60  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315938

>  <PubChem CID>
71552260

>  <Formula>
C24H24F6N6O2S

>  <Molecular Weight>
574.546000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=NC(=NC4=C3C=C(C=C4)C(F)(F)F)C(F)(F)F)(C5=CN=CS5)O

>  <Isomeric SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=NC(=NC4=C3C=C(C=C4)C(F)(F)F)C(F)(F)F)(C5=CN=CS5)O

>  <InChI Std. ID>
InChI=1S/C24H24F6N6O2S/c25-23(26,27)13-1-2-17-16(7-13)20(35-21(34-17)24(28,29)30)32-9-19(37)33-14-10-36(11-14)15-3-5-22(38,6-4-15)18-8-31-12-39-18/h1-2,7-8,12,14-15,38H,3-6,9-11H2,(H,33,37)(H,32,34,35)

>  <InChI Key>
VSEDSFRLQXFULM-UHFFFAOYSA-N

