
 CHEMBL10015

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.3357   -0.7808   -1.1838 C   0  0  0  0  0
    3.2261    0.7260   -1.4072 C   0  0  0  0  0
    3.2546    1.4717   -0.1413 N   0  0  0  0  0
    2.1606    2.3563    0.0497 C   0  0  0  0  0
    0.8538    1.8497    0.2175 C   0  0  0  0  0
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    1.1532    4.5925    0.2429 C   0  0  0  0  0
    2.2738    3.7594    0.0355 C   0  0  0  0  0
    3.8868    4.6766   -0.4293 Br  0  0  0  0  0
   -1.2332    4.9142    0.6832 N   0  0  0  0  0
   -1.1476    6.3530    0.4667 C   0  0  0  0  0
   -2.4715    4.3863    1.2446 C   0  0  0  0  0
    0.6585    0.4847    0.1770 O   0  0  0  0  0
   -0.3323    0.1076   -0.7814 C   0  0  0  0  0
    4.5152    1.5696    0.4776 C   0  0  0  0  0
    5.5927    1.0798   -0.1624 N   0  0  0  0  0
    6.8234    1.2579    0.3622 C   0  0  0  0  0
    6.9985    1.9253    1.5500 C   0  0  0  0  0
    5.8519    2.3410    2.1969 C   0  0  0  0  0
    4.6214    2.1722    1.6721 N   0  0  0  0  0
    5.9433    3.0421    3.5186 C   0  0  0  0  0
    7.9177    0.7436   -0.4995 C   0  0  0  0  0
    7.7944    0.9463   -1.8961 C   0  0  0  0  0
    8.7419    0.4831   -2.8099 C   0  0  0  0  0
    9.8588   -0.1954   -2.3520 C   0  0  0  0  0
   10.0156   -0.4151   -0.9856 C   0  0  0  0  0
    9.0530    0.0288   -0.0464 C   0  0  0  0  0
    9.3083   -0.2906    1.4076 C   0  0  0  0  0
   10.1818   -1.3245    1.5858 F   0  0  0  0  0
    9.8616    0.7639    2.0723 F   0  0  0  0  0
    8.1969   -0.6383    2.1093 F   0  0  0  0  0
    3.1965   -1.3104   -2.1315 H   0  0  0  0  0
    2.5805   -1.1405   -0.4792 H   0  0  0  0  0
    4.3139   -1.0686   -0.7876 H   0  0  0  0  0
    2.2974    0.9137   -1.9620 H   0  0  0  0  0
    4.0207    1.0672   -2.0843 H   0  0  0  0  0
   -1.2082    2.2279    0.6485 H   0  0  0  0  0
    1.3130    5.6671    0.2186 H   0  0  0  0  0
   -0.4312    6.8161    1.1532 H   0  0  0  0  0
   -2.1115    6.8479    0.6286 H   0  0  0  0  0
   -0.8542    6.5687   -0.5670 H   0  0  0  0  0
   -2.9369    3.6678    0.5613 H   0  0  0  0  0
   -3.2108    5.1758    1.4189 H   0  0  0  0  0
   -2.2868    3.9029    2.2104 H   0  0  0  0  0
   -0.2902    0.7239   -1.6879 H   0  0  0  0  0
   -1.3313    0.1493   -0.3369 H   0  0  0  0  0
   -0.1375   -0.9282   -1.0754 H   0  0  0  0  0
    7.9727    2.1323    1.9714 H   0  0  0  0  0
    4.9472    3.2186    3.9369 H   0  0  0  0  0
    6.4423    4.0086    3.3994 H   0  0  0  0  0
    6.5063    2.4331    4.2334 H   0  0  0  0  0
    6.9237    1.4762   -2.2868 H   0  0  0  0  0
    8.5979    0.6528   -3.8736 H   0  0  0  0  0
   10.6027   -0.5608   -3.0556 H   0  0  0  0  0
   10.8990   -0.9572   -0.6468 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
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 11 12  1  0  0  0
 12 40  1  0  0  0
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 16 21  1  0  0  0
 16 17  2  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10015

>  <PubChem CID>
18691325

>  <Formula>
C23H24BrF3N4O

>  <Molecular Weight>
509.371000

>  <IUPAC Name>
2-bromo-1-N-ethyl-6-methoxy-4-N,4-N-dimethyl-1-N-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]benzene-1,4-diamine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(C1=C(C=C(C=C1Br)N(C)C)OC)C2=NC(=CC(=N2)C)C3=CC=CC=C3C(F)(F)F

>  <Isomeric SMILES>
CCN(C1=C(C=C(C=C1Br)N(C)C)OC)C2=NC(=CC(=N2)C)C3=CC=CC=C3C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H24BrF3N4O/c1-6-31(21-18(24)12-15(30(3)4)13-20(21)32-5)22-28-14(2)11-19(29-22)16-9-7-8-10-17(16)23(25,26)27/h7-13H,6H2,1-5H3

>  <InChI Key>
ASPGWFIMJWAWGW-UHFFFAOYSA-N

