
 CHEMBL3417006

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.9653    3.7752    2.4653 C   0  0  0  0  0
    3.4119    3.1843    1.2498 O   0  0  0  0  0
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   10.6768    0.3024   -0.4449 N   0  0  0  0  0
   10.0556    1.6291   -0.6064 C   0  0  0  0  0
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    3.9719    1.0661   -0.5293 O   0  0  0  0  0
    3.2098    6.1900   -3.8159 Cl  0  0  0  0  0
    1.9216    7.1154   -1.2117 N   0  0  0  0  0
    3.1992    3.0806    3.2778 H   0  0  0  0  0
    1.8807    3.9200    2.4541 H   0  0  0  0  0
    3.4908    4.7139    2.6689 H   0  0  0  0  0
    2.1411    5.5820    0.8860 H   0  0  0  0  0
    4.4637    3.7764   -3.1060 H   0  0  0  0  0
    5.1162    1.8692   -1.9957 H   0  0  0  0  0
    5.7750    2.4220    0.9478 H   0  0  0  0  0
    6.6535    3.0997   -0.4225 H   0  0  0  0  0
    7.2788    0.8079   -1.1550 H   0  0  0  0  0
    6.2665    0.1037    0.0978 H   0  0  0  0  0
    7.6470    1.2159    1.8627 H   0  0  0  0  0
    7.9690   -1.1856    1.0695 H   0  0  0  0  0
    9.3232   -0.4560    1.9068 H   0  0  0  0  0
   10.0757   -1.7087   -0.1050 H   0  0  0  0  0
    9.0247   -0.7859   -1.1218 H   0  0  0  0  0
   10.8293    2.3933   -0.7525 H   0  0  0  0  0
    9.4733    1.6316   -1.5365 H   0  0  0  0  0
    9.7599    2.1939    1.4588 H   0  0  0  0  0
    8.6953    3.0098    0.3477 H   0  0  0  0  0
   11.3460    0.6307    1.5466 H   0  0  0  0  0
   12.4551    1.1160    0.2825 H   0  0  0  0  0
   11.8313   -1.7493    1.1356 H   0  0  0  0  0
   12.4264   -1.5792   -1.3369 H   0  0  0  0  0
   13.4979   -2.5571   -0.3544 H   0  0  0  0  0
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    3.4857    1.4081    0.2440 H   0  0  0  0  0
    1.1472    7.2124   -0.5633 H   0  0  0  0  0
    1.6796    7.4140   -2.1555 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
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 27 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3417006

>  <PubChem CID>
118734521

>  <Formula>
C22H35ClN2O2

>  <Molecular Weight>
394.984000

>  <IUPAC Name>
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-ol

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(CCC2CCN(CC2)CC3CCCCC3)O)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(CCC2CCN(CC2)CC3CCCCC3)O)Cl)N

>  <InChI Std. ID>
InChI=1S/C22H35ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17,21,26H,2-12,15,24H2,1H3

>  <InChI Key>
CSNVRKSBTKHYQD-UHFFFAOYSA-N

