
 CHEMBL110757

 73 76  0  0  0  0  0  0  0  0999 V2000
    8.8138    5.6517   -2.7130 C   0  0  0  0  0
    8.3568    5.9145   -4.1372 C   0  0  0  0  0
    7.1083    6.6085   -4.1188 O   0  0  0  0  0
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    5.0696    8.0253   -2.9309 C   0  0  0  0  0
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    3.2596    6.3793   -3.6519 C   0  0  0  0  0
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    3.9178    6.5301   -1.2787 C   0  0  0  0  0
    5.2702    6.9266   -1.8832 C   0  0  0  0  0
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    6.1247   10.8135   -2.1981 C   0  0  0  0  0
    6.2963   12.1988   -2.1226 C   0  0  0  0  0
    6.8992   12.8822   -3.1779 C   0  0  0  0  0
    7.3377   12.1946   -4.3081 C   0  0  0  0  0
    7.1636   10.8106   -4.3858 C   0  0  0  0  0
    7.1334   14.7545   -3.0685 Br  0  0  0  0  0
    9.7667    5.1161   -2.7001 H   0  0  0  0  0
    8.0687    5.0562   -2.1750 H   0  0  0  0  0
    8.9289    6.5890   -2.1587 H   0  0  0  0  0
    8.1994    4.9636   -4.6559 H   0  0  0  0  0
    9.1096    6.4806   -4.6982 H   0  0  0  0  0
    4.5062    8.8226   -2.4309 H   0  0  0  0  0
    4.7307    7.2570   -4.9554 H   0  0  0  0  0
    3.5291    8.3920   -4.3842 H   0  0  0  0  0
    2.4407    6.3293   -4.3696 H   0  0  0  0  0
    3.8084    5.4371   -3.7840 H   0  0  0  0  0
    3.7028    7.2593   -0.4929 H   0  0  0  0  0
    4.0276    5.5585   -0.7840 H   0  0  0  0  0
    5.9476    7.2700   -1.0923 H   0  0  0  0  0
    5.7254    6.0319   -2.3180 H   0  0  0  0  0
    0.5798    7.3092   -3.7295 H   0  0  0  0  0
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    0.7393    3.3440   -0.7927 H   0  0  0  0  0
    1.9064    3.8115   -2.0249 H   0  0  0  0  0
    0.1260    5.6920   -0.3549 H   0  0  0  0  0
    1.8171    5.3980   -0.0233 H   0  0  0  0  0
   -0.9201   -0.4725   -0.0869 H   0  0  0  0  0
    0.3115   -1.2320   -4.0105 H   0  0  0  0  0
    0.7971    2.1495   -4.9238 H   0  0  0  0  0
   -0.8583    1.6839   -5.3914 H   0  0  0  0  0
    0.4753    0.5547   -5.6010 H   0  0  0  0  0
   -0.7711    2.1139    0.6796 H   0  0  0  0  0
   -2.3878    1.5170    0.2711 H   0  0  0  0  0
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    0.2285    8.1791   -0.8735 H   0  0  0  0  0
    1.6232    8.7942   -1.7633 H   0  0  0  0  0
    1.8219    8.0327   -0.1719 H   0  0  0  0  0
    5.6819   10.2960   -1.3518 H   0  0  0  0  0
    5.9647   12.7322   -1.2354 H   0  0  0  0  0
    7.8169   12.7215   -5.1292 H   0  0  0  0  0
    7.5102   10.2762   -5.2683 H   0  0  0  0  0
  1  2  1  0  0  0
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 35 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL110757

>  <PubChem CID>
9579320

>  <Formula>
C28H37BrN4O3

>  <Molecular Weight>
557.533000

>  <IUPAC Name>
5-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H37BrN4O3/c1-5-36-31-26(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-26+

>  <InChI Key>
XXBAQSKVZOMDJH-GKPLWNPISA-N

