
 CHEMBL359576

 70 74  0  0  0  0  0  0  0  0999 V2000
    0.9991   -0.3625   -2.2114 C   0  0  0  0  0
    2.2910   -0.2438   -1.6337 O   0  0  0  0  0
    2.7151    1.0205   -1.3035 C   0  0  0  0  0
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    4.3224    4.8673   -0.0658 C   0  0  0  0  0
    3.4574    5.9550   -0.5739 N   0  0  0  0  0
    2.0593    5.8404   -0.1610 C   0  0  0  0  0
    1.4225    4.5579   -0.7087 C   0  0  0  0  0
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    5.2393    6.1918   -3.7485 C   0  0  0  0  0
    6.5220    6.2999   -4.2997 C   0  0  0  0  0
    7.5798    6.8282   -3.5437 C   0  0  0  0  0
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    8.9811    6.9167   -4.0981 C   0  0  0  0  0
    9.5358    8.1509   -3.9320 F   0  0  0  0  0
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    9.0611    6.6483   -5.4312 F   0  0  0  0  0
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    3.6185    5.3474    4.3421 C   0  0  0  0  0
    3.4189    5.3034    5.7275 C   0  0  0  0  0
    4.3519    5.8672    6.5888 C   0  0  0  0  0
    5.4862    6.4713    6.0633 C   0  0  0  0  0
    5.6922    6.4978    4.6795 C   0  0  0  0  0
    6.4019    6.3588    1.8294 C   0  0  0  0  0
    6.8062    7.7084    1.7903 C   0  0  0  0  0
    8.1212    8.0582    1.4747 C   0  0  0  0  0
    9.0523    7.0672    1.1787 C   0  0  0  0  0
    8.6728    5.7277    1.2133 C   0  0  0  0  0
    7.3642    5.3747    1.5539 C   0  0  0  0  0
    4.8740    0.0615   -1.2915 O   0  0  0  0  0
    6.2543    0.2738   -1.5534 C   0  0  0  0  0
    0.8761   -1.3982   -2.5426 H   0  0  0  0  0
    0.8959    0.2828   -3.0895 H   0  0  0  0  0
    0.2162   -0.1568   -1.4741 H   0  0  0  0  0
    5.6684    2.5578   -0.5414 H   0  0  0  0  0
    5.3266    4.9709   -0.4798 H   0  0  0  0  0
    1.4859    6.7138   -0.4938 H   0  0  0  0  0
    2.0155    5.8585    0.9336 H   0  0  0  0  0
    1.0631    4.7493   -1.7288 H   0  0  0  0  0
    0.5492    4.3026   -0.0955 H   0  0  0  0  0
    0.7919    2.0190   -1.2895 H   0  0  0  0  0
    4.4204    5.7942   -4.3469 H   0  0  0  0  0
    6.6877    5.9726   -5.3261 H   0  0  0  0  0
    8.1237    7.7021   -1.6402 H   0  0  0  0  0
    5.8438    7.5644   -0.7035 H   0  0  0  0  0
    4.9930    3.8922    1.7706 H   0  0  0  0  0
    3.4011    4.5397    1.8470 H   0  0  0  0  0
    4.3348    6.8721    1.9329 H   0  0  0  0  0
    2.8321    4.9236    3.7266 H   0  0  0  0  0
    2.5239    4.8363    6.1304 H   0  0  0  0  0
    4.1916    5.8435    7.6628 H   0  0  0  0  0
    6.2148    6.9289    6.7258 H   0  0  0  0  0
    6.5982    6.9873    4.3321 H   0  0  0  0  0
    6.0961    8.4981    2.0302 H   0  0  0  0  0
    8.4179    9.1034    1.4653 H   0  0  0  0  0
   10.0753    7.3360    0.9288 H   0  0  0  0  0
    9.4030    4.9519    0.9900 H   0  0  0  0  0
    7.1212    4.3164    1.6104 H   0  0  0  0  0
    6.6758   -0.6707   -1.9124 H   0  0  0  0  0
    6.7840    0.5482   -0.6355 H   0  0  0  0  0
    6.4084    1.0241   -2.3369 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL359576

>  <PubChem CID>
44396100

>  <Formula>
C33H30F3NO3

>  <Molecular Weight>
545.602000

>  <IUPAC Name>
[1-(2,2-diphenylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(N(CCC2=C1)C(=O)C3=CC=C(C=C3)C(F)(F)F)CC(C4=CC=CC=C4)C5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(N(CCC2=C1)C(=O)C3=CC=C(C=C3)C(F)(F)F)CC(C4=CC=CC=C4)C5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C33H30F3NO3/c1-39-30-19-25-17-18-37(32(38)24-13-15-26(16-14-24)33(34,35)36)29(28(25)21-31(30)40-2)20-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,19,21,27,29H,17-18,20H2,1-2H3

>  <InChI Key>
BSSICMYUFHYRBH-UHFFFAOYSA-N

