
 CHEMBL1202893

 57 57  0  0  0  0  0  0  0  0999 V2000
    1.0716   -0.8467    1.0273 C   0  0  0  0  0
    2.5536   -0.4623    0.9997 C   0  0  0  0  0
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    4.3627    1.1162    0.1856 N   0  0  0  0  0
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    4.6711    2.1262   -2.0881 C   0  0  0  0  0
    4.7761    2.3340   -0.5678 C   0  0  0  0  0
    6.5038    1.0105   -3.3596 C   0  0  0  0  0
    7.1373   -0.0035   -3.6186 O   0  0  0  0  0
    6.9082    2.3120   -4.0362 C   0  0  0  0  0
    8.1218    2.1851   -4.9802 C   0  0  0  0  0
    7.8492    1.4507   -6.2794 C   0  0  0  0  0
    6.7219    1.0372   -6.5148 O   0  0  0  0  0
    8.9232    1.2899   -7.3081 C   0  0  0  0  0
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   11.2591    1.4461   -7.9863 C   0  0  0  0  0
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    8.5974    0.8500   -8.6055 C   0  0  0  0  0
   11.9255    0.9356  -10.2060 O   0  0  0  0  0
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   12.5483    1.7311   -7.6750 F   0  0  0  0  0
   -1.6010   -0.5230   -2.0378 Cl  0  0  0  0  0
    0.9493   -1.7900    1.6002 H   0  0  0  0  0
    0.6981   -1.0090   -0.0059 H   0  0  0  0  0
    0.4547   -0.0789    1.5341 H   0  0  0  0  0
    3.0598   -1.3488    0.5731 H   0  0  0  0  0
    2.9093   -0.3268    2.0426 H   0  0  0  0  0
    2.5773    0.5756   -0.8959 H   0  0  0  0  0
    0.9411    1.7813    0.4845 H   0  0  0  0  0
    2.1604    2.8752   -0.0983 H   0  0  0  0  0
    2.0340    1.6830    2.7526 H   0  0  0  0  0
    1.6393    3.3584    2.2526 H   0  0  0  0  0
    3.3441    2.7786    2.1532 H   0  0  0  0  0
    5.0884   -0.9194    0.3608 H   0  0  0  0  0
    6.3098    0.2752   -0.0002 H   0  0  0  0  0
    5.8400   -1.1131   -2.0001 H   0  0  0  0  0
    4.1283   -0.6113   -2.0023 H   0  0  0  0  0
    4.9844    3.0566   -2.5976 H   0  0  0  0  0
    3.6122    1.9516   -2.3721 H   0  0  0  0  0
    5.8371    2.5657   -0.3247 H   0  0  0  0  0
    4.2230    3.2354   -0.2488 H   0  0  0  0  0
    7.1977    3.0197   -3.2300 H   0  0  0  0  0
    6.0531    2.7435   -4.6018 H   0  0  0  0  0
    8.9549    1.7070   -4.4220 H   0  0  0  0  0
    8.4364    3.2144   -5.2624 H   0  0  0  0  0
   10.5605    1.9174   -6.0270 H   0  0  0  0  0
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    7.5713    0.6209   -8.8679 H   0  0  0  0  0
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   11.3001   -0.3805  -11.6511 H   0  0  0  0  0
   -0.6043   -0.8708   -2.9199 H   0  0  0  0  0
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  1 30  1  0  0  0
  2  3  1  0  0  0
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  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
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  6 11  1  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1202893

>  <PubChem CID>
18456189

>  <Formula>
C20H30ClFN2O3

>  <Molecular Weight>
400.919000

>  <IUPAC Name>
1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(CC)N1CCN(CC1)C(=O)CCC(=O)C2=CC(=C(C=C2)OC)F.Cl

>  <Isomeric SMILES>
CCC(CC)N1CCN(CC1)C(=O)CCC(=O)C2=CC(=C(C=C2)OC)F.Cl

>  <InChI Std. ID>
InChI=1S/C20H29FN2O3.ClH/c1-4-16(5-2)22-10-12-23(13-11-22)20(25)9-7-18(24)15-6-8-19(26-3)17(21)14-15;/h6,8,14,16H,4-5,7,9-13H2,1-3H3;1H

>  <InChI Key>
AIRQVZRBVKNYOE-UHFFFAOYSA-N

