
 CHEMBL1202076

 70 70  0  0  0  0  0  0  0  0999 V2000
    2.8276   -2.3518   -2.4062 C   0  0  0  0  0
    2.8226   -2.4836   -3.9327 C   0  0  0  0  0
    1.3975   -2.4851   -4.4938 C   0  0  0  0  0
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    3.0442   -0.0414   -4.4990 N   0  0  0  0  0
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    3.8540    0.9814   -5.1945 C   0  0  0  0  0
    5.2439    1.2427   -4.6057 C   0  0  0  0  0
    5.2015    1.7743   -3.1796 C   0  0  0  0  0
    6.5469    2.0351   -2.7653 O   0  0  0  0  0
    6.5857    2.7110   -1.5091 C   0  0  0  0  0
    8.0343    2.8706   -1.0621 C   0  0  0  0  0
    8.8664    3.7362   -2.0063 C   0  0  0  0  0
    8.3401    5.0650   -2.0205 O   0  0  0  0  0
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   10.2292    5.7830   -3.4255 C   0  0  0  0  0
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   -1.9152   -1.4207    0.3511 O   0  0  0  0  0
    2.4106   -1.3986   -2.0677 H   0  0  0  0  0
    3.8493   -2.4242   -2.0188 H   0  0  0  0  0
    2.2422   -3.1570   -1.9495 H   0  0  0  0  0
    3.2818   -3.4511   -4.1745 H   0  0  0  0  0
    0.7676   -3.2035   -3.9563 H   0  0  0  0  0
    1.4273   -2.8155   -5.5405 H   0  0  0  0  0
   -0.1914   -1.1059   -4.9501 H   0  0  0  0  0
    0.5711   -0.8182   -3.3929 H   0  0  0  0  0
    1.7320   -0.2354   -6.1615 H   0  0  0  0  0
    1.2214    0.9327   -4.9388 H   0  0  0  0  0
    3.8098   -1.6416   -5.6610 H   0  0  0  0  0
    4.6473   -1.3788   -4.1319 H   0  0  0  0  0
    3.9694    0.7144   -6.2534 H   0  0  0  0  0
    3.3107    1.9357   -5.1737 H   0  0  0  0  0
    5.7559    1.9811   -5.2371 H   0  0  0  0  0
    5.8771    0.3496   -4.6548 H   0  0  0  0  0
    4.7556    1.0409   -2.4994 H   0  0  0  0  0
    4.6181    2.7017   -3.1427 H   0  0  0  0  0
    6.0455    2.1163   -0.7634 H   0  0  0  0  0
    6.0963    3.6872   -1.5987 H   0  0  0  0  0
    8.5042    1.8820   -0.9980 H   0  0  0  0  0
    8.0412    3.3168   -0.0610 H   0  0  0  0  0
    8.8576    3.3154   -3.0187 H   0  0  0  0  0
    9.8945    3.7484   -1.6241 H   0  0  0  0  0
   10.7192    4.8153   -3.4316 H   0  0  0  0  0
   11.7885    6.6053   -4.6206 H   0  0  0  0  0
    8.5789    9.2763   -3.4949 H   0  0  0  0  0
    7.5142    7.4422   -2.2767 H   0  0  0  0  0
   10.3050   10.8502   -3.4983 H   0  0  0  0  0
   11.7338   11.2804   -4.4339 H   0  0  0  0  0
   11.8656   10.1210   -3.1020 H   0  0  0  0  0
   12.1909    8.1308   -6.3192 H   0  0  0  0  0
   13.0370    8.5839   -4.8252 H   0  0  0  0  0
   12.7447    9.7875   -6.0809 H   0  0  0  0  0
    9.7793    8.9733   -6.7363 H   0  0  0  0  0
   10.4866   10.5918   -6.6120 H   0  0  0  0  0
    9.0735   10.1721   -5.6458 H   0  0  0  0  0
   -2.9941   -2.5361    3.8589 H   0  0  0  0  0
   -1.9427   -1.5106   -0.6233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
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 31 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202076

>  <PubChem CID>
49859906

>  <Formula>
C24H39NO6

>  <Molecular Weight>
437.577000

>  <IUPAC Name>
1-[3-[3-(4-tert-butylphenoxy)propoxy]propyl]-3-methylpiperidine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCCN(C1)CCCOCCCOC2=CC=C(C=C2)C(C)(C)C.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC1CCCN(C1)CCCOCCCOC2=CC=C(C=C2)C(C)(C)C.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H37NO2.C2H2O4/c1-19-8-5-13-23(18-19)14-6-15-24-16-7-17-25-21-11-9-20(10-12-21)22(2,3)4;3-1(4)2(5)6/h9-12,19H,5-8,13-18H2,1-4H3;(H,3,4)(H,5,6)

>  <InChI Key>
ABSJMJKJHLYCBE-UHFFFAOYSA-N

