
 CHEMBL231589

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.7724    0.0243   -6.0225 C   0  0  0  0  0
    4.5909    1.5240   -5.8469 C   0  0  0  0  0
    5.0675    1.9903   -4.4714 C   0  0  0  0  0
    4.8886    3.5028   -4.3110 C   0  0  0  0  0
    5.0546    3.9569   -2.8592 C   0  0  0  0  0
    6.4994    4.0547   -2.3698 C   0  0  0  0  0
    7.4421    3.8920   -3.1464 O   0  0  0  0  0
    6.6980    4.3556   -1.0151 N   0  0  0  0  0
    5.5747    4.6665   -0.1001 C   0  0  0  0  0
    5.0645    6.1251   -0.1650 C   0  0  0  0  0
    3.9342    6.4240    0.7432 N   0  0  0  0  0
    3.5379    7.8272    0.5989 C   0  0  0  0  0
    2.7754    5.5597    0.5182 C   0  0  0  0  0
    8.1099    4.5275   -0.5489 C   0  0  0  0  0
    8.6000    5.9682   -0.7018 C   0  0  0  0  0
    8.3804    4.0235    0.9021 C   0  0  0  0  0
    7.9192    4.7484    1.8780 N   0  0  0  0  0
    8.0059    4.2715    3.1869 C   0  0  0  0  0
    7.3754    4.9909    4.2042 C   0  0  0  0  0
    7.4200    4.5418    5.5272 C   0  0  0  0  0
    8.1071    3.3704    5.8426 C   0  0  0  0  0
    8.7300    2.6379    4.8318 C   0  0  0  0  0
    8.6600    3.0877    3.5073 C   0  0  0  0  0
    9.2515    2.3161    2.4035 C   0  0  0  0  0
    9.9033    1.3036    2.6722 O   0  0  0  0  0
    9.0308    2.8131    1.1141 N   0  0  0  0  0
    9.6607    2.1093    0.0555 C   0  0  0  0  0
    9.0637    0.9551   -0.4631 C   0  0  0  0  0
    9.6947    0.2540   -1.4919 C   0  0  0  0  0
   10.9201    0.7004   -1.9782 C   0  0  0  0  0
   11.5301    1.8366   -1.4561 C   0  0  0  0  0
   10.9004    2.5467   -0.4342 C   0  0  0  0  0
   11.5272    0.0190   -2.9594 F   0  0  0  0  0
    4.4012   -0.2897   -7.0023 H   0  0  0  0  0
    4.2206   -0.5305   -5.2569 H   0  0  0  0  0
    5.8294   -0.2523   -5.9533 H   0  0  0  0  0
    3.5294    1.7684   -5.9729 H   0  0  0  0  0
    5.1409    2.0509   -6.6345 H   0  0  0  0  0
    6.1205    1.7244   -4.3292 H   0  0  0  0  0
    4.4941    1.4637   -3.6986 H   0  0  0  0  0
    3.8741    3.7738   -4.6306 H   0  0  0  0  0
    5.5825    4.0359   -4.9720 H   0  0  0  0  0
    4.4889    3.2758   -2.2200 H   0  0  0  0  0
    4.6160    4.9561   -2.7838 H   0  0  0  0  0
    5.8269    4.3950    0.9225 H   0  0  0  0  0
    4.7591    3.9883   -0.3552 H   0  0  0  0  0
    4.7926    6.3806   -1.1942 H   0  0  0  0  0
    5.8928    6.7881    0.1043 H   0  0  0  0  0
    4.3762    8.4940    0.8285 H   0  0  0  0  0
    2.7371    8.0778    1.3059 H   0  0  0  0  0
    3.1818    8.0536   -0.4143 H   0  0  0  0  0
    2.9959    4.5249    0.8014 H   0  0  0  0  0
    2.4416    5.5769   -0.5254 H   0  0  0  0  0
    1.9354    5.8636    1.1532 H   0  0  0  0  0
    8.7273    3.9481   -1.2361 H   0  0  0  0  0
    8.0445    6.6668   -0.0711 H   0  0  0  0  0
    8.5111    6.3074   -1.7395 H   0  0  0  0  0
    9.6554    6.0439   -0.4101 H   0  0  0  0  0
    6.8330    5.9016    3.9595 H   0  0  0  0  0
    6.9171    5.1067    6.3071 H   0  0  0  0  0
    8.1488    3.0229    6.8723 H   0  0  0  0  0
    9.2569    1.7176    5.0739 H   0  0  0  0  0
    8.1138    0.5999   -0.0746 H   0  0  0  0  0
    9.2441   -0.6394   -1.9134 H   0  0  0  0  0
   12.4921    2.1535   -1.8446 H   0  0  0  0  0
   11.3880    3.4228   -0.0125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 33  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231589

>  <PubChem CID>
44426678

>  <Formula>
C26H33FN4O2

>  <Molecular Weight>
452.574000

>  <IUPAC Name>
N-[2-(dimethylamino)ethyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(=O)N(CCN(C)C)C(C)C1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCCCCC(=O)N(CCN(C)C)[C@H](C)C1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C26H33FN4O2/c1-5-6-7-12-24(32)30(18-17-29(3)4)19(2)25-28-23-11-9-8-10-22(23)26(33)31(25)21-15-13-20(27)14-16-21/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3/t19-/m1/s1

>  <InChI Key>
BMGFLSMRFZBUOF-LJQANCHMSA-N

