
 CHEMBL71724

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.3540   -1.4532   -0.0480 C   0  0  0  0  0
    4.7146   -0.4441    0.8872 O   0  0  0  0  0
    4.5792    0.8511    0.4747 C   0  0  0  0  0
    4.0135    1.2790   -0.7203 C   0  0  0  0  0
    3.9609    2.6493   -1.0240 C   0  0  0  0  0
    4.4835    3.6313   -0.1668 C   0  0  0  0  0
    4.9966    3.1718    1.0575 C   0  0  0  0  0
    5.0525    1.8049    1.3674 C   0  0  0  0  0
    4.4550    4.9975   -0.5299 N   0  0  0  0  0
    4.9256    5.2569   -1.9175 C   0  0  0  0  0
    4.8863    6.7568   -2.2948 C   0  0  0  0  0
    5.5242    7.6761   -1.3255 N   0  0  0  0  0
    4.8718    7.4245   -0.0202 C   0  0  0  0  0
    4.9530    5.9647    0.4756 C   0  0  0  0  0
    6.9875    7.4726   -1.2992 C   0  0  0  0  0
    7.7083    8.5351   -0.4632 C   0  0  0  0  0
    9.2393    8.3658   -0.5097 C   0  0  0  0  0
    9.9273    9.4705    0.2746 C   0  0  0  0  0
    9.9097   10.7890   -0.2082 C   0  0  0  0  0
   10.4858   11.8232    0.5275 C   0  0  0  0  0
   11.0917   11.5515    1.7510 C   0  0  0  0  0
   11.1337   10.2441    2.2349 C   0  0  0  0  0
   10.5512    9.2000    1.5052 C   0  0  0  0  0
   10.6623    7.7802    1.9903 C   0  0  0  0  0
    9.6171    6.8856    1.3368 C   0  0  0  0  0
    9.6301    7.0494   -0.0821 O   0  0  0  0  0
    4.5864   -2.4232    0.4011 H   0  0  0  0  0
    4.9362   -1.3665   -0.9717 H   0  0  0  0  0
    3.2789   -1.4296   -0.2542 H   0  0  0  0  0
    3.5961    0.5836   -1.4395 H   0  0  0  0  0
    3.4765    2.9330   -1.9546 H   0  0  0  0  0
    5.3928    3.8539    1.8013 H   0  0  0  0  0
    5.4794    1.4901    2.3153 H   0  0  0  0  0
    4.2905    4.7427   -2.6470 H   0  0  0  0  0
    5.9468    4.8736   -2.0381 H   0  0  0  0  0
    5.3324    6.8942   -3.2881 H   0  0  0  0  0
    3.8365    7.0607   -2.4063 H   0  0  0  0  0
    5.2698    8.0951    0.7485 H   0  0  0  0  0
    3.8128    7.7041   -0.1118 H   0  0  0  0  0
    5.9930    5.7408    0.7428 H   0  0  0  0  0
    4.3445    5.8924    1.3863 H   0  0  0  0  0
    7.3661    7.5535   -2.3264 H   0  0  0  0  0
    7.2558    6.4708   -0.9481 H   0  0  0  0  0
    7.3723    8.4842    0.5785 H   0  0  0  0  0
    7.4282    9.5304   -0.8319 H   0  0  0  0  0
    9.5711    8.4403   -1.5525 H   0  0  0  0  0
    9.4381   11.0171   -1.1623 H   0  0  0  0  0
   10.4607   12.8396    0.1458 H   0  0  0  0  0
   11.5404   12.3580    2.3251 H   0  0  0  0  0
   11.6276   10.0430    3.1830 H   0  0  0  0  0
   11.6655    7.4195    1.7307 H   0  0  0  0  0
   10.5517    7.7325    3.0796 H   0  0  0  0  0
    9.8478    5.8370    1.5518 H   0  0  0  0  0
    8.6144    7.0782    1.7317 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  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
 10 11  1  0  0  0
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 16 17  1  0  0  0
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 17 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL71724

>  <PubChem CID>
9863333

>  <Formula>
C22H28N2O2

>  <Molecular Weight>
352.478000

>  <IUPAC Name>
1-[2-(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)CCC3C4=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

>  <InChI Key>
IAUNACXRZSWWJT-UHFFFAOYSA-N

