
 CHEMBL2348511

 54 56  0  0  0  0  0  0  0  0999 V2000
    8.2710   -9.3069   -2.3143 C   0  0  0  0  0
    8.6941   -8.0538   -1.6924 N   0  0  0  0  0
    9.9146   -8.2522   -0.8973 C   0  0  0  0  0
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    8.0481   -8.5616    1.4096 O   0  0  0  0  0
    6.7690   -8.8034    1.8393 C   0  0  0  0  0
    6.4775  -10.1230    2.2024 C   0  0  0  0  0
    5.1700  -10.4358    2.6083 C   0  0  0  0  0
    4.1726   -9.4548    2.6474 C   0  0  0  0  0
    4.4559   -8.1277    2.3304 C   0  0  0  0  0
    5.7656   -7.8277    1.9180 C   0  0  0  0  0
    3.5060   -7.1194    2.2494 N   0  0  0  0  0
    2.1352   -7.2272    2.7202 C   0  0  0  0  0
    2.0099   -7.1042    4.2220 C   0  0  0  0  0
    1.4591   -8.1872    4.9372 C   0  0  0  0  0
    1.2529   -8.1231    6.3201 C   0  0  0  0  0
    1.5993   -6.9521    7.0148 C   0  0  0  0  0
    2.1678   -5.8792    6.3237 C   0  0  0  0  0
    2.3613   -5.9501    4.9384 C   0  0  0  0  0
    3.0856   -4.4068    4.0938 Br  0  0  0  0  0
    1.3737   -6.9531    8.3693 O   0  0  0  0  0
    1.1898   -5.6835    8.9825 C   0  0  0  0  0
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    7.5304  -11.1983    2.1220 C   0  0  0  0  0
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    7.0520  -12.4358    2.4533 F   0  0  0  0  0
    8.0561  -11.3467    0.8723 F   0  0  0  0  0
    7.3631   -9.1539   -2.9077 H   0  0  0  0  0
    8.0660  -10.0887   -1.5730 H   0  0  0  0  0
    9.0432   -9.6736   -2.9988 H   0  0  0  0  0
   10.8051   -8.0105   -1.4867 H   0  0  0  0  0
   10.0130   -9.2844   -0.5383 H   0  0  0  0  0
   10.3992   -7.6390    1.1290 H   0  0  0  0  0
   10.0455   -6.2993    0.0053 H   0  0  0  0  0
    7.9882   -6.4872    1.1459 H   0  0  0  0  0
    6.7389   -8.1154   -0.7966 H   0  0  0  0  0
    7.3987   -6.5169   -1.1544 H   0  0  0  0  0
    4.9113  -11.4589    2.8796 H   0  0  0  0  0
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    5.9747   -6.7997    1.6407 H   0  0  0  0  0
    3.8910   -6.1872    2.3827 H   0  0  0  0  0
    1.6735   -8.1508    2.3508 H   0  0  0  0  0
    1.5454   -6.4227    2.2630 H   0  0  0  0  0
    1.1827   -9.0792    4.3838 H   0  0  0  0  0
    2.4701   -4.9807    6.8518 H   0  0  0  0  0
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    0.4800   -5.0633    8.4239 H   0  0  0  0  0
    2.1483   -5.1702    9.1063 H   0  0  0  0  0
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    1.1736  -10.8252    5.9596 H   0  0  0  0  0
   -0.4594  -10.1158    5.6496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2348511

>  <PubChem CID>
71719581

>  <Formula>
C21H24BrF3N2O3

>  <Molecular Weight>
489.333000

>  <IUPAC Name>
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC(C1)OC2=C(C=CC(=C2)NCC3=CC(=C(C=C3Br)OC)OC)C(F)(F)F

>  <Isomeric SMILES>
CN1CC[C@@H](C1)OC2=C(C=CC(=C2)NCC3=CC(=C(C=C3Br)OC)OC)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H24BrF3N2O3/c1-27-7-6-15(12-27)30-18-9-14(4-5-16(18)21(23,24)25)26-11-13-8-19(28-2)20(29-3)10-17(13)22/h4-5,8-10,15,26H,6-7,11-12H2,1-3H3/t15-/m0/s1

>  <InChI Key>
SEYZORXZDBCUHS-HNNXBMFYSA-N

