
 CHEMBL82591

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8485   -0.7984    1.7821 C   0  0  0  0  0
    3.8328   -0.4483    0.8156 O   0  0  0  0  0
    3.9654    0.8870    0.5596 C   0  0  0  0  0
    3.5914    1.9180    1.4110 C   0  0  0  0  0
    3.7704    3.2549    1.0213 C   0  0  0  0  0
    4.3442    3.6109   -0.2130 C   0  0  0  0  0
    4.7132    2.5438   -1.0480 C   0  0  0  0  0
    4.5407    1.2061   -0.6649 C   0  0  0  0  0
    4.4769    4.9616   -0.5873 N   0  0  0  0  0
    4.9961    5.2508   -1.9444 C   0  0  0  0  0
    4.9600    6.7620   -2.2801 C   0  0  0  0  0
    5.5906    7.6524   -1.2749 N   0  0  0  0  0
    4.9389    7.3496    0.0205 C   0  0  0  0  0
    4.9962    5.8685    0.4646 C   0  0  0  0  0
    7.0532    7.4527   -1.2464 C   0  0  0  0  0
    7.7786    8.4795   -0.3673 C   0  0  0  0  0
    9.2970    8.2164   -0.3160 C   0  0  0  0  0
    9.9984    9.2219    0.5812 C   0  0  0  0  0
   10.1390   10.5560    0.1674 C   0  0  0  0  0
   10.7478   11.4965    0.9979 C   0  0  0  0  0
   11.2230   11.1158    2.2504 C   0  0  0  0  0
   11.0994    9.7919    2.6703 C   0  0  0  0  0
   10.4860    8.8413    1.8441 C   0  0  0  0  0
   10.4294    7.3981    2.2684 C   0  0  0  0  0
    9.4034    6.6150    1.4603 C   0  0  0  0  0
    9.5759    6.8568    0.0640 O   0  0  0  0  0
    2.7209   -1.8847    1.7506 H   0  0  0  0  0
    1.8800   -0.3426    1.5484 H   0  0  0  0  0
    3.1767   -0.5306    2.7914 H   0  0  0  0  0
    3.1546    1.7252    2.3844 H   0  0  0  0  0
    3.4127    4.0191    1.7052 H   0  0  0  0  0
    5.1565    2.7154   -2.0237 H   0  0  0  0  0
    4.8444    0.4113   -1.3412 H   0  0  0  0  0
    4.3791    4.7413   -2.6952 H   0  0  0  0  0
    6.0254    4.8837   -2.0404 H   0  0  0  0  0
    5.4166    6.9282   -3.2637 H   0  0  0  0  0
    3.9111    7.0689   -2.3910 H   0  0  0  0  0
    5.3377    7.9852    0.8174 H   0  0  0  0  0
    3.8828    7.6419   -0.0623 H   0  0  0  0  0
    6.0258    5.5883    0.7202 H   0  0  0  0  0
    4.4039    5.8036    1.3826 H   0  0  0  0  0
    7.4404    7.5717   -2.2668 H   0  0  0  0  0
    7.3116    6.4364   -0.9338 H   0  0  0  0  0
    7.3806    8.4573    0.6522 H   0  0  0  0  0
    7.5827    9.4893   -0.7508 H   0  0  0  0  0
    9.7064    8.3230   -1.3282 H   0  0  0  0  0
    9.7731   10.8698   -0.8079 H   0  0  0  0  0
   10.8531   12.5265    0.6666 H   0  0  0  0  0
   11.6999   11.8490    2.8960 H   0  0  0  0  0
   11.4921    9.5032    3.6425 H   0  0  0  0  0
   11.4245    6.9668    2.1049 H   0  0  0  0  0
   10.1907    7.3166    3.3347 H   0  0  0  0  0
    9.5424    5.5422    1.6322 H   0  0  0  0  0
    8.3789    6.8535    1.7654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL82591

>  <PubChem CID>
11792324

>  <Formula>
C22H28N2O2

>  <Molecular Weight>
352.478000

>  <IUPAC Name>
1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-methoxyphenyl)piperazine

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4CCO3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC[C@@H]3C4=CC=CC=C4CCO3

>  <InChI Std. ID>
InChI=1S/C22H28N2O2/c1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22/h2-9,22H,10-17H2,1H3/t22-/m1/s1

>  <InChI Key>
IAUNACXRZSWWJT-JOCHJYFZSA-N

