
 CHEMBL186450

 78 80  0  0  0  0  0  0  0  0999 V2000
    2.7414    0.3436   -5.1840 C   0  0  0  0  0
    2.9478    0.5590   -3.7933 O   0  0  0  0  0
    3.8141    1.6720   -3.5633 C   0  0  0  0  0
    4.0036    1.8510   -2.0520 C   0  0  0  0  0
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    5.0086    3.2144   -0.3245 C   0  0  0  0  0
    5.7369    4.5136   -0.0783 C   0  0  0  0  0
    5.0306    5.7202   -0.0766 C   0  0  0  0  0
    5.7106    6.9365    0.0068 C   0  0  0  0  0
    7.1136    6.9925    0.1033 C   0  0  0  0  0
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    6.2876   14.7295    2.0825 C   0  0  0  0  0
    5.2960   14.0774    2.8278 C   0  0  0  0  0
    5.1282   14.3554    4.1866 C   0  0  0  0  0
    5.9429   15.2967    4.8114 C   0  0  0  0  0
    6.9195   15.9657    4.0770 C   0  0  0  0  0
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    0.4235   -2.3508   -0.2740 O   0  0  0  0  0
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   -1.5825   -0.9619    1.7904 F   0  0  0  0  0
    1.4893   -1.0467    1.1766 O   0  0  0  0  0
    2.0763   -0.5156   -5.3046 H   0  0  0  0  0
    3.6904    0.1244   -5.6830 H   0  0  0  0  0
    2.2689    1.2185   -5.6414 H   0  0  0  0  0
    3.3638    2.5737   -3.9963 H   0  0  0  0  0
    4.7815    1.4911   -4.0471 H   0  0  0  0  0
    4.4514    0.9388   -1.6397 H   0  0  0  0  0
    3.0184    1.9610   -1.5818 H   0  0  0  0  0
    4.4224    3.8469   -2.1644 H   0  0  0  0  0
    5.5710    2.3842    0.1193 H   0  0  0  0  0
    4.0357    3.2523    0.1817 H   0  0  0  0  0
    3.9484    5.7258   -0.1839 H   0  0  0  0  0
    5.1256    7.8521   -0.0599 H   0  0  0  0  0
    8.8897    5.7556    0.2374 H   0  0  0  0  0
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    6.3680    9.3773    1.2457 H   0  0  0  0  0
    7.2764   11.5822    0.7813 H   0  0  0  0  0
   10.4170    9.8021   -1.5762 H   0  0  0  0  0
    9.4683    7.5953   -1.1713 H   0  0  0  0  0
   10.3099   12.1770   -1.4300 H   0  0  0  0  0
    9.5590   12.8255   -0.0011 H   0  0  0  0  0
    9.2627   12.0080   -3.4677 H   0  0  0  0  0
    8.1805   13.3247   -3.8418 H   0  0  0  0  0
    5.6071   12.9857   -3.5391 H   0  0  0  0  0
    4.1946    9.1687   -4.1142 H   0  0  0  0  0
    6.4778    8.1835   -3.8826 H   0  0  0  0  0
    8.3936    9.7045   -3.4932 H   0  0  0  0  0
    8.5413   14.6270    0.4682 H   0  0  0  0  0
    5.5058   14.1417    0.1337 H   0  0  0  0  0
    4.6483   13.3396    2.3588 H   0  0  0  0  0
    4.3596   13.8383    4.7554 H   0  0  0  0  0
    5.8116   15.5148    5.8681 H   0  0  0  0  0
    7.5475   16.7101    4.5595 H   0  0  0  0  0
    7.8411   16.2407    2.1629 H   0  0  0  0  0
    2.1548   -1.7148    0.9061 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL186450

>  <PubChem CID>
44397428

>  <Formula>
C34H34F3N3O4

>  <Molecular Weight>
605.658000

>  <IUPAC Name>
(E)-N-[[4-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COCCNCC1=CC=C(C=C1)C2=CC=C(C=C2)CN(CC3=CN=CC=C3)C(=O)C=CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
COCCNCC1=CC=C(C=C1)C2=CC=C(C=C2)CN(CC3=CN=CC=C3)C(=O)/C=C/C4=CC=CC=C4.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C32H33N3O2.C2HF3O2/c1-37-21-20-34-22-27-9-14-30(15-10-27)31-16-11-28(12-17-31)24-35(25-29-8-5-19-33-23-29)32(36)18-13-26-6-3-2-4-7-26;3-2(4,5)1(6)7/h2-19,23,34H,20-22,24-25H2,1H3;(H,6,7)/b18-13+;

>  <InChI Key>
ALEUPTXXLPRFBT-PUBYZPQMSA-N

