
 CHEMBL105784

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.5831   -0.6140   -0.7319 C   0  0  0  0  0
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    3.4213    2.2718    3.1517 O   0  0  0  0  0
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    2.6934    1.0164    6.4774 C   0  0  0  0  0
    1.6105    0.3642    7.0805 C   0  0  0  0  0
    1.4845    0.3563    8.4743 C   0  0  0  0  0
    2.4303    1.0068    9.2640 C   0  0  0  0  0
    3.5088    1.6651    8.6763 C   0  0  0  0  0
    3.6369    1.6696    7.2845 C   0  0  0  0  0
    2.2396    1.0151   11.1447 Br  0  0  0  0  0
    0.4553   -0.8698   -1.7869 H   0  0  0  0  0
    0.0448    0.3311   -0.5950 H   0  0  0  0  0
    0.0666   -1.3946   -0.1616 H   0  0  0  0  0
    2.4646   -2.6409   -0.4314 H   0  0  0  0  0
    3.9124   -1.6516   -0.5620 H   0  0  0  0  0
    3.6439   -2.5110   -2.6459 H   0  0  0  0  0
    1.8872   -2.2054   -2.6952 H   0  0  0  0  0
    3.1848    1.4921   -2.9400 H   0  0  0  0  0
    1.5645    0.8320   -2.8058 H   0  0  0  0  0
    3.7847    0.8003   -0.7089 H   0  0  0  0  0
    2.2562    1.6683   -0.6238 H   0  0  0  0  0
    6.0050   -1.2548   -8.0048 H   0  0  0  0  0
    6.2988   -3.6535   -7.5298 H   0  0  0  0  0
    4.7951   -4.7669   -5.9270 H   0  0  0  0  0
    3.6629    0.9248   -6.3408 H   0  0  0  0  0
    5.0508    0.8660   -7.3558 H   0  0  0  0  0
    0.2498    0.4857    1.4612 H   0  0  0  0  0
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    0.5163    0.9942    3.8296 H   0  0  0  0  0
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    4.6580    3.9361    3.1838 H   0  0  0  0  0
    2.8978    4.2745    3.0804 H   0  0  0  0  0
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    0.6357   -0.1471    8.9319 H   0  0  0  0  0
    4.2437    2.1839    9.2845 H   0  0  0  0  0
    4.4749    2.1971    6.8316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
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  2 18  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 40  1  0  0  0
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  5  6  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL105784

>  <PubChem CID>
9574358

>  <Formula>
C26H32BrClN4O2

>  <Molecular Weight>
547.922000

>  <IUPAC Name>
(2-amino-6-chlorophenyl)-[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=CC=C2Cl)N)N3CCC(CC3)C(=NOC)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=CC=C2Cl)N)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/b30-24+

>  <InChI Key>
KHXJCLMSOWKPMR-BGABXYSRSA-N

