
 CHEMBL105821

 72 75  0  0  0  0  0  0  0  0999 V2000
    9.0546    3.1136   -1.4430 C   0  0  0  0  0
    8.4137    3.8913   -0.3112 C   0  0  0  0  0
    6.9943    3.7534   -0.3750 O   0  0  0  0  0
    6.6194    2.6178    0.3479 N   0  0  0  0  0
    5.3289    2.4635    0.4212 C   0  0  0  0  0
    4.2653    3.4034   -0.1497 C   0  0  0  0  0
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    3.7624    5.8018   -0.8415 C   0  0  0  0  0
    2.5284    5.1472   -1.2684 N   0  0  0  0  0
    2.8443    3.9902   -2.1283 C   0  0  0  0  0
    4.1214    3.2602   -1.6664 C   0  0  0  0  0
    1.3131    5.9283   -1.5910 C   0  0  0  0  0
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    0.0035    5.2885    0.5466 C   0  0  0  0  0
    0.1305    6.6549    1.0718 N   0  0  0  0  0
    1.2616    7.3918    0.5325 C   0  0  0  0  0
    1.2899    7.3607   -1.0003 C   0  0  0  0  0
   -0.4657    6.8963    2.3193 C   0  0  0  0  0
   -1.5330    6.3769    2.6450 O   0  0  0  0  0
    0.2595    7.6589    3.3826 C   0  0  0  0  0
    0.6182    6.9672    4.5682 C   0  0  0  0  0
    1.2822    7.6587    5.5896 C   0  0  0  0  0
    1.5706    8.9951    5.4091 C   0  0  0  0  0
    1.1946    9.6923    4.3191 N   0  0  0  0  0
    0.5011    9.0370    3.3415 C   0  0  0  0  0
   -0.0275    9.9581    2.2823 C   0  0  0  0  0
    0.2251    5.5355    4.8227 C   0  0  0  0  0
    1.0872    6.0429   -3.1188 C   0  0  0  0  0
    4.8321    1.2263    1.1052 C   0  0  0  0  0
    3.7382    0.5112    0.6013 C   0  0  0  0  0
    3.3057   -0.6545    1.2408 C   0  0  0  0  0
    3.9685   -1.1018    2.3794 C   0  0  0  0  0
    5.0615   -0.4006    2.8872 C   0  0  0  0  0
    5.4983    0.7634    2.2456 C   0  0  0  0  0
    3.3862   -2.6825    3.2378 Br  0  0  0  0  0
   10.1430    3.2167   -1.4187 H   0  0  0  0  0
    8.6866    3.4734   -2.4095 H   0  0  0  0  0
    8.7992    2.0512   -1.3800 H   0  0  0  0  0
    8.6462    4.9563   -0.4136 H   0  0  0  0  0
    8.7959    3.5635    0.6634 H   0  0  0  0  0
    3.3086    3.0837    0.2903 H   0  0  0  0  0
    5.4150    5.2181    0.4209 H   0  0  0  0  0
    3.8632    5.0426    1.1860 H   0  0  0  0  0
    3.6462    6.7905   -0.3999 H   0  0  0  0  0
    4.4438    5.9523   -1.6894 H   0  0  0  0  0
    2.0124    3.2781   -2.1093 H   0  0  0  0  0
    3.0049    4.2917   -3.1703 H   0  0  0  0  0
    4.0828    2.2104   -1.9773 H   0  0  0  0  0
    4.9990    3.6902   -2.1674 H   0  0  0  0  0
    0.0396    4.1557   -1.2864 H   0  0  0  0  0
   -0.8436    5.6647   -1.3823 H   0  0  0  0  0
   -0.9306    4.8348    0.8923 H   0  0  0  0  0
    0.8182    4.7028    0.9928 H   0  0  0  0  0
    1.1990    8.4360    0.8177 H   0  0  0  0  0
    2.1636    6.9955    1.0036 H   0  0  0  0  0
    0.3841    7.8722   -1.3571 H   0  0  0  0  0
    2.1243    7.9579   -1.3836 H   0  0  0  0  0
    1.5581    7.1699    6.5191 H   0  0  0  0  0
    2.0976    9.5644    6.1700 H   0  0  0  0  0
   -0.7829    9.4861    1.6503 H   0  0  0  0  0
    0.7964   10.3227    1.6605 H   0  0  0  0  0
   -0.4899   10.8303    2.7544 H   0  0  0  0  0
    0.5045    4.8915    3.9836 H   0  0  0  0  0
   -0.8529    5.4689    5.0015 H   0  0  0  0  0
    0.7243    5.1375    5.7149 H   0  0  0  0  0
    0.2063    6.6550   -3.3457 H   0  0  0  0  0
    0.9029    5.0654   -3.5813 H   0  0  0  0  0
    1.9467    6.5050   -3.6153 H   0  0  0  0  0
    3.2198    0.8292   -0.2975 H   0  0  0  0  0
    2.4598   -1.2043    0.8346 H   0  0  0  0  0
    5.5840   -0.7501    3.7733 H   0  0  0  0  0
    6.3548    1.3053    2.6385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
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  5 29  1  0  0  0
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  6 11  1  0  0  0
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  6 41  1  0  0  0
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  8  9  1  0  0  0
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 34 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105821

>  <PubChem CID>
9575320

>  <Formula>
C28H37BrN4O2

>  <Molecular Weight>
541.534000

>  <IUPAC Name>
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethylpyridin-3-yl)methanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CN=C3C)C)C)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CN=C3C)C)C)\C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/b31-26+

>  <InChI Key>
UCANOSVRVFBCJE-GKPLWNPISA-N

