
 CHEMBL424301

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.9732    2.6612   -4.8731 C   0  0  0  0  0
   -1.5904    2.6620   -3.5025 O   0  0  0  0  0
   -0.5403    1.8539   -3.1420 C   0  0  0  0  0
   -0.2052    1.8552   -1.7722 C   0  0  0  0  0
    0.8499    1.0426   -1.3170 C   0  0  0  0  0
    1.5536    0.2221   -2.2074 C   0  0  0  0  0
    1.2222    0.2318   -3.5663 C   0  0  0  0  0
    0.1831    1.0475   -4.0284 C   0  0  0  0  0
    2.5775   -0.6287   -1.7273 N   0  0  0  0  0
    2.9261   -0.7073   -0.4142 N   0  0  0  0  0
    3.8754   -1.6440   -0.4733 C   0  0  0  0  0
    4.1105   -2.1208   -1.7233 N   0  0  0  0  0
    3.2811   -1.4706   -2.5278 N   0  0  0  0  0
   -0.9991    2.6588   -0.7632 C   0  0  0  0  0
   -0.8731    4.0993   -0.9829 N   0  0  0  0  0
   -1.5755    4.9072    0.0449 C   0  0  0  0  0
   -1.3026    6.3939   -0.2596 C   0  0  0  0  0
   -2.0474    6.8688   -1.5069 C   0  0  0  0  0
   -3.5283    6.5078   -1.4493 C   0  0  0  0  0
   -3.7691    5.0930   -1.1492 N   0  0  0  0  0
   -3.1348    4.6771    0.1309 C   0  0  0  0  0
   -3.8394    5.2235    1.3814 C   0  0  0  0  0
   -5.2049    5.5640    1.3447 C   0  0  0  0  0
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   -3.8704    5.7233    3.7748 C   0  0  0  0  0
   -3.1951    5.2854    2.6295 C   0  0  0  0  0
   -2.8170    3.3487   -4.9832 H   0  0  0  0  0
   -2.3098    1.6678   -5.1876 H   0  0  0  0  0
   -1.1614    3.0269   -5.5106 H   0  0  0  0  0
    1.1025    1.0448   -0.2572 H   0  0  0  0  0
    1.7528   -0.3945   -4.2817 H   0  0  0  0  0
   -0.0416    1.0195   -5.0897 H   0  0  0  0  0
    4.4014   -1.9837    0.4074 H   0  0  0  0  0
   -0.6580    2.4156    0.2512 H   0  0  0  0  0
   -2.0390    2.3221   -0.8378 H   0  0  0  0  0
   -1.2404    4.3019   -1.9118 H   0  0  0  0  0
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   -1.6170    7.0051    0.5971 H   0  0  0  0  0
   -1.9403    7.9563   -1.6047 H   0  0  0  0  0
   -1.5954    6.4316   -2.4042 H   0  0  0  0  0
   -4.0373    7.1462   -0.7176 H   0  0  0  0  0
   -3.9898    6.7375   -2.4161 H   0  0  0  0  0
   -3.3584    4.5253   -1.8903 H   0  0  0  0  0
   -3.3152    3.5985    0.2157 H   0  0  0  0  0
   -5.7622    5.4850    0.4119 H   0  0  0  0  0
   -6.9297    6.2751    2.4230 H   0  0  0  0  0
   -5.7322    6.4262    4.5916 H   0  0  0  0  0
   -3.3473    5.7636    4.7281 H   0  0  0  0  0
   -2.1599    4.9804    2.7504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 14  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 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 14 15  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL424301

>  <PubChem CID>
10546738

>  <Formula>
C20H24N6O

>  <Molecular Weight>
364.453000

>  <IUPAC Name>
(2S,3S)-N-[[2-methoxy-5-(tetrazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2N=CN=N2)CNC3CCCNC3C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2N=CN=N2)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H24N6O/c1-27-19-10-9-17(26-24-14-23-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3/t18-,20-/m0/s1

>  <InChI Key>
ASUKIWYLLAJHAW-ICSRJNTNSA-N

