
 CHEMBL3417004

 62 64  0  0  0  0  0  0  0  0999 V2000
    4.8539    0.1511    1.6845 C   0  0  0  0  0
    5.8980    1.1097    1.7741 O   0  0  0  0  0
    7.0973    0.7694    1.2088 C   0  0  0  0  0
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    6.2651   -0.1695   -1.0289 C   0  0  0  0  0
    5.3837    0.6504   -1.5244 N   0  0  0  0  0
    5.5736    1.9617   -1.0785 O   0  0  0  0  0
    6.2503   -1.6014   -1.5655 C   0  0  0  0  0
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    5.0283   -5.6231   -3.1193 C   0  0  0  0  0
    4.1742   -6.4666   -2.2773 N   0  0  0  0  0
    4.6383   -6.3982   -0.8804 C   0  0  0  0  0
    4.7152   -4.9728   -0.3124 C   0  0  0  0  0
    2.7308   -6.1814   -2.3825 C   0  0  0  0  0
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    1.4605   -8.6927   -3.9703 C   0  0  0  0  0
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    0.6312   -5.8682   -3.7871 C   0  0  0  0  0
   11.3255    0.0013   -0.2300 Cl  0  0  0  0  0
   10.5733    1.2155    2.4649 N   0  0  0  0  0
    4.1823    0.3176    2.5329 H   0  0  0  0  0
    5.2251   -0.8742    1.7577 H   0  0  0  0  0
    4.2624    0.2996    0.7792 H   0  0  0  0  0
    8.0070    1.5848    2.9774 H   0  0  0  0  0
    8.8504   -0.4557   -1.4529 H   0  0  0  0  0
    4.8503    2.4433   -1.5200 H   0  0  0  0  0
    7.2714   -1.9771   -1.6785 H   0  0  0  0  0
    5.8243   -1.5546   -2.5747 H   0  0  0  0  0
    4.4050   -2.2451   -0.6498 H   0  0  0  0  0
    5.8362   -2.5490    0.3253 H   0  0  0  0  0
    6.5784   -4.3475   -1.1666 H   0  0  0  0  0
    5.7611   -3.6306   -3.3392 H   0  0  0  0  0
    4.0848   -3.6951   -2.8084 H   0  0  0  0  0
    4.7404   -5.6870   -4.1734 H   0  0  0  0  0
    6.0491   -6.0284   -3.0922 H   0  0  0  0  0
    4.0010   -7.0188   -0.2384 H   0  0  0  0  0
    5.6357   -6.8546   -0.8252 H   0  0  0  0  0
    3.7030   -4.5765   -0.1679 H   0  0  0  0  0
    5.1748   -5.0115    0.6831 H   0  0  0  0  0
    2.5000   -5.1982   -1.9559 H   0  0  0  0  0
    2.2047   -6.9130   -1.7579 H   0  0  0  0  0
    2.6181   -5.4497   -4.4102 H   0  0  0  0  0
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    2.1021   -7.4432   -5.5900 H   0  0  0  0  0
    1.5941   -9.5959   -4.5769 H   0  0  0  0  0
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    0.3081   -5.6455   -4.8126 H   0  0  0  0  0
    0.4710   -4.9509   -3.2082 H   0  0  0  0  0
   10.3963    1.9828    3.1059 H   0  0  0  0  0
   11.4715    1.3022    1.9917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
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 28 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3417004

>  <PubChem CID>
118734519

>  <Formula>
C22H34ClN3O2

>  <Molecular Weight>
407.983000

>  <IUPAC Name>
(NE)-N-[1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propylidene]hydroxylamine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=NO)CCC2CCN(CC2)CC3CCCCC3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1/C(=N/O)/CCC2CCN(CC2)CC3CCCCC3)Cl)N

>  <InChI Std. ID>
InChI=1S/C22H34ClN3O2/c1-28-22-14-20(24)19(23)13-18(22)21(25-27)8-7-16-9-11-26(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17,27H,2-12,15,24H2,1H3/b25-21+

>  <InChI Key>
AXHPQZJBCUOUAV-NJNXFGOHSA-N

