
 CHEMBL2348520

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.9411    1.0046   -0.7041 C   0  0  0  0  0
    1.9547    0.4849    0.2013 N   0  0  0  0  0
    1.3794   -0.2076    1.3550 C   0  0  0  0  0
    2.5381   -1.0519    1.8463 C   0  0  0  0  0
    3.1236   -1.5923    0.5499 C   0  0  0  0  0
    2.8809   -0.4538   -0.4545 C   0  0  0  0  0
    4.5160   -1.8519    0.7109 O   0  0  0  0  0
    4.9579   -3.1305    0.5226 C   0  0  0  0  0
    6.2638   -3.2930    0.0469 C   0  0  0  0  0
    6.7427   -4.5989   -0.1673 C   0  0  0  0  0
    5.9519   -5.7150    0.1163 C   0  0  0  0  0
    4.6768   -5.5654    0.6605 C   0  0  0  0  0
    4.1905   -4.2617    0.8411 C   0  0  0  0  0
    3.8385   -6.6456    0.9386 N   0  0  0  0  0
    4.4290   -7.9179    1.3568 C   0  0  0  0  0
    3.4626   -8.6658    2.2534 C   0  0  0  0  0
    3.1165   -8.0925    3.4951 C   0  0  0  0  0
    2.2230   -8.7270    4.3598 C   0  0  0  0  0
    1.6667   -9.9586    3.9852 C   0  0  0  0  0
    2.0056  -10.5373    2.7546 C   0  0  0  0  0
    2.8999   -9.8982    1.8863 C   0  0  0  0  0
    3.3010  -10.4139    0.6821 O   0  0  0  0  0
    2.4698  -11.4079    0.0945 C   0  0  0  0  0
    0.7613  -10.5173    4.8544 O   0  0  0  0  0
    0.7654  -11.9381    4.9207 C   0  0  0  0  0
    1.8320   -8.2188    5.5722 O   0  0  0  0  0
    2.6607   -7.2167    6.1470 C   0  0  0  0  0
    7.1898   -2.1424   -0.2633 C   0  0  0  0  0
    8.3382   -2.2049    0.4743 F   0  0  0  0  0
    7.6016   -2.1619   -1.5660 F   0  0  0  0  0
    6.6961   -0.8917   -0.0605 F   0  0  0  0  0
    1.4093    1.5329   -1.5413 H   0  0  0  0  0
    0.2994    1.7262   -0.1873 H   0  0  0  0  0
    0.3042    0.2114   -1.1125 H   0  0  0  0  0
    0.5411   -0.8552    1.0683 H   0  0  0  0  0
    1.0368    0.4955    2.1204 H   0  0  0  0  0
    3.2738   -0.4435    2.3882 H   0  0  0  0  0
    2.2182   -1.8543    2.5178 H   0  0  0  0  0
    2.5425   -2.4568    0.2059 H   0  0  0  0  0
    3.8092    0.0633   -0.7206 H   0  0  0  0  0
    2.4619   -0.8781   -1.3758 H   0  0  0  0  0
    7.7449   -4.7503   -0.5678 H   0  0  0  0  0
    6.3531   -6.7017   -0.0991 H   0  0  0  0  0
    3.2002   -4.1444    1.2707 H   0  0  0  0  0
    3.0037   -6.3967    1.4594 H   0  0  0  0  0
    5.3501   -7.7628    1.9342 H   0  0  0  0  0
    4.6997   -8.4968    0.4680 H   0  0  0  0  0
    3.5537   -7.1320    3.7539 H   0  0  0  0  0
    1.5615  -11.4840    2.4760 H   0  0  0  0  0
    2.5507  -12.3558    0.6358 H   0  0  0  0  0
    2.8254  -11.5779   -0.9263 H   0  0  0  0  0
    1.4289  -11.0729    0.0341 H   0  0  0  0  0
    0.2003  -12.2307    5.8110 H   0  0  0  0  0
    1.7819  -12.3335    5.0237 H   0  0  0  0  0
    0.2602  -12.3719    4.0525 H   0  0  0  0  0
    2.5367   -6.2626    5.6248 H   0  0  0  0  0
    3.7120   -7.5243    6.1629 H   0  0  0  0  0
    2.3418   -7.0738    7.1838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  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 28  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 47  1  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
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 23 52  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 58  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348520

>  <PubChem CID>
71718978

>  <Formula>
C22H27F3N2O4

>  <Molecular Weight>
440.463000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1CCC(C1)OC2=C(C=CC(=C2)NCC3=CC(=C(C=C3OC)OC)OC)C(F)(F)F

>  <Isomeric SMILES>
CN1CC[C@@H](C1)OC2=C(C=CC(=C2)NCC3=CC(=C(C=C3OC)OC)OC)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H27F3N2O4/c1-27-8-7-16(13-27)31-19-10-15(5-6-17(19)22(23,24)25)26-12-14-9-20(29-3)21(30-4)11-18(14)28-2/h5-6,9-11,16,26H,7-8,12-13H2,1-4H3/t16-/m0/s1

>  <InChI Key>
DTWIWPLNCJRJGN-INIZCTEOSA-N

