
 CHEMBL472288

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.4148   -1.0827    0.5781 C   0  0  0  0  0
    3.2916    0.1455    0.7994 C   0  0  0  0  0
    2.5935    1.4647    0.4023 C   0  0  0  0  0
    2.1678    1.4627   -1.1074 C   0  0  0  0  0
    1.9737    2.8390   -1.6291 N   0  0  0  0  0
    1.4282    3.7256   -0.5979 C   0  0  0  0  0
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    3.2956    2.6983    0.8622 N   0  0  0  0  0
    4.7550    2.7754    0.6160 C   0  0  0  0  0
    5.2636    2.7375   -0.8346 C   0  0  0  0  0
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    6.2131    5.0529   -0.7374 N   0  0  0  0  0
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    5.4787    3.9010    1.3978 C   0  0  0  0  0
    7.6448    4.7217   -0.7706 C   0  0  0  0  0
    8.2641    4.9146   -2.1417 C   0  0  0  0  0
    8.4405    6.2081   -2.6585 C   0  0  0  0  0
    9.0120    6.3990   -3.9182 C   0  0  0  0  0
    9.4026    5.2958   -4.6731 C   0  0  0  0  0
    9.2266    4.0044   -4.1797 C   0  0  0  0  0
    8.6594    3.8138   -2.9169 C   0  0  0  0  0
   10.1038    5.5287   -6.2276 Cl  0  0  0  0  0
    1.5573    2.9113   -2.9552 C   0  0  0  0  0
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    0.5063    2.6739   -7.0890 C   0  0  0  0  0
   -0.2882    1.7970   -7.4115 O   0  0  0  0  0
    1.0381    3.4973   -8.0522 N   0  0  0  0  0
    2.2599    4.2891   -8.0256 C   0  0  0  0  0
    3.4513    3.4957   -8.5301 C   0  0  0  0  0
    1.8587    5.6813   -3.1363 Cl  0  0  0  0  0
    2.9203   -1.9778    0.9536 H   0  0  0  0  0
    2.2064   -1.2413   -0.4844 H   0  0  0  0  0
    1.4613   -0.9858    1.1067 H   0  0  0  0  0
    4.2196    0.0124    0.2319 H   0  0  0  0  0
    3.5605    0.1831    1.8626 H   0  0  0  0  0
    1.6531    1.4644    0.9754 H   0  0  0  0  0
    1.2256    0.9023   -1.1858 H   0  0  0  0  0
    2.9218    0.9395   -1.7072 H   0  0  0  0  0
    1.1376    4.7177   -0.9397 H   0  0  0  0  0
    0.5114    3.2800   -0.1883 H   0  0  0  0  0
    3.1030    4.7452    0.2772 H   0  0  0  0  0
    1.9479    4.1847    1.4422 H   0  0  0  0  0
    5.1502    1.8661    1.0872 H   0  0  0  0  0
    4.6665    2.0800   -1.4649 H   0  0  0  0  0
    6.2543    2.2641   -0.8338 H   0  0  0  0  0
    5.7291    3.9997   -2.5146 H   0  0  0  0  0
    4.3698    4.5489   -1.5952 H   0  0  0  0  0
    6.3918    5.8447    1.2112 H   0  0  0  0  0
    4.7854    5.7931    0.5915 H   0  0  0  0  0
    6.4629    3.5154    1.6998 H   0  0  0  0  0
    4.9521    4.1140    2.3365 H   0  0  0  0  0
    7.8485    3.7100   -0.4004 H   0  0  0  0  0
    8.1939    5.3905   -0.0934 H   0  0  0  0  0
    8.1227    7.0712   -2.0766 H   0  0  0  0  0
    9.1440    7.4065   -4.3025 H   0  0  0  0  0
    9.5257    3.1443   -4.7723 H   0  0  0  0  0
    8.5202    2.8017   -2.5447 H   0  0  0  0  0
    0.8651    4.9701   -5.5968 H   0  0  0  0  0
    0.8769    0.6958   -5.3124 H   0  0  0  0  0
    0.6841    3.2602   -8.9732 H   0  0  0  0  0
    2.4818    4.6519   -7.0233 H   0  0  0  0  0
    2.0881    5.1572   -8.6692 H   0  0  0  0  0
    3.6196    2.6040   -7.9186 H   0  0  0  0  0
    4.3557    4.1113   -8.4977 H   0  0  0  0  0
    3.2952    3.1717   -9.5638 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  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  8  1  0  0  0
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  3 40  1  0  0  0
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 33 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472288

>  <PubChem CID>
44592137

>  <Formula>
C26H35Cl2N5O

>  <Molecular Weight>
504.500000

>  <IUPAC Name>
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C(C=C(C=N4)C(=O)NCC)Cl

>  <Isomeric SMILES>
CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C(C=C(C=N4)C(=O)NCC)Cl

>  <InChI Std. ID>
InChI=1S/C26H35Cl2N5O/c1-3-22-18-32(25-24(28)15-20(16-30-25)26(34)29-4-2)13-14-33(22)23-9-11-31(12-10-23)17-19-5-7-21(27)8-6-19/h5-8,15-16,22-23H,3-4,9-14,17-18H2,1-2H3,(H,29,34)/t22-/m0/s1

>  <InChI Key>
XQWKNLJIWOTOKT-QFIPXVFZSA-N

