
 CHEMBL309730

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.0575   -1.4833   -0.2149 C   0  0  0  0  0
    4.4768   -0.5138    0.7371 O   0  0  0  0  0
    4.4401    0.7927    0.3403 C   0  0  0  0  0
    4.0107    1.2661   -0.8923 C   0  0  0  0  0
    4.0313    2.6433   -1.1672 C   0  0  0  0  0
    4.4983    3.5942   -0.2418 C   0  0  0  0  0
    4.8896    3.0857    1.0076 C   0  0  0  0  0
    4.8701    1.7117    1.2909 C   0  0  0  0  0
    4.5199    4.9710   -0.5526 N   0  0  0  0  0
    4.9249    5.2968   -1.9428 C   0  0  0  0  0
    4.8409    6.8096   -2.2362 C   0  0  0  0  0
    5.5740    7.6712   -1.2875 N   0  0  0  0  0
    5.0174    7.3793    0.0549 C   0  0  0  0  0
    5.0605    5.8904    0.4801 C   0  0  0  0  0
    7.0380    7.4708   -1.2999 C   0  0  0  0  0
    7.6811    7.7395   -2.6660 C   0  0  0  0  0
    9.2123    7.5649   -2.6253 C   0  0  0  0  0
    9.8140    7.7306   -4.0113 C   0  0  0  0  0
    9.5983    6.7514   -4.9955 C   0  0  0  0  0
   10.1022    6.9171   -6.2849 C   0  0  0  0  0
   10.8315    8.0593   -6.6043 C   0  0  0  0  0
   11.0685    9.0309   -5.6322 C   0  0  0  0  0
   10.5605    8.8756   -4.3359 C   0  0  0  0  0
   10.8842    9.8849   -3.2672 C   0  0  0  0  0
    9.9251    9.7808   -2.0876 C   0  0  0  0  0
    9.8155    8.4273   -1.6483 O   0  0  0  0  0
    4.1540   -2.4700    0.2479 H   0  0  0  0  0
    4.6978   -1.4678   -1.1032 H   0  0  0  0  0
    3.0052   -1.3429   -0.4833 H   0  0  0  0  0
    3.6421    0.6014   -1.6654 H   0  0  0  0  0
    3.6423    2.9503   -2.1329 H   0  0  0  0  0
    5.2376    3.7372    1.8023 H   0  0  0  0  0
    5.1959    1.3631    2.2679 H   0  0  0  0  0
    4.2651    4.8165   -2.6716 H   0  0  0  0  0
    5.9444    4.9351   -2.1265 H   0  0  0  0  0
    5.1557    7.0059   -3.2665 H   0  0  0  0  0
    3.7831    7.1075   -2.2148 H   0  0  0  0  0
    5.5267    7.9898    0.8111 H   0  0  0  0  0
    3.9713    7.7150    0.0679 H   0  0  0  0  0
    6.0966    5.6190    0.7174 H   0  0  0  0  0
    4.4655    5.8032    1.3979 H   0  0  0  0  0
    7.3129    6.4599   -0.9783 H   0  0  0  0  0
    7.4752    8.1632   -0.5696 H   0  0  0  0  0
    7.4132    8.7496   -2.9977 H   0  0  0  0  0
    7.2750    7.0465   -3.4107 H   0  0  0  0  0
    9.4387    6.5451   -2.2880 H   0  0  0  0  0
    9.0320    5.8523   -4.7616 H   0  0  0  0  0
    9.9268    6.1550   -7.0396 H   0  0  0  0  0
   11.2252    8.1887   -7.6091 H   0  0  0  0  0
   11.6572    9.9081   -5.8890 H   0  0  0  0  0
   11.9061    9.6835   -2.9232 H   0  0  0  0  0
   10.8518   10.9022   -3.6731 H   0  0  0  0  0
   10.3107   10.3717   -1.2501 H   0  0  0  0  0
    8.9368   10.1830   -2.3320 H   0  0  0  0  0
  1  2  1  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL309730

>  <PubChem CID>
10784211

>  <Formula>
C22H28N2O2

>  <Molecular Weight>
352.478000

>  <IUPAC Name>
1-[2-[(1S)-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-/m0/s1

>  <InChI Key>
IAUNACXRZSWWJT-QFIPXVFZSA-N

