
 CHEMBL194206

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.5944    3.5156   -0.9897 C   0  0  0  0  0
    3.4275    2.1800   -0.4172 N   0  0  0  0  0
    2.6496    1.3004   -1.3203 C   0  0  0  0  0
    3.3703    0.8490   -2.6181 C   0  0  0  0  0
    4.7100    0.2940   -2.3233 N   0  0  0  0  0
    5.5253    1.1437   -1.4326 C   0  0  0  0  0
    4.7347    1.5302   -0.1601 C   0  0  0  0  0
    5.3319   -0.2793   -3.4553 C   0  0  0  0  0
    6.4535    0.2474   -4.1377 C   0  0  0  0  0
    7.0534   -0.4663   -5.1854 C   0  0  0  0  0
    6.5262   -1.6831   -5.6092 C   0  0  0  0  0
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    4.7941   -1.4936   -3.9443 C   0  0  0  0  0
    4.8765   -3.4141   -5.4925 N   0  0  0  0  0
    3.5481   -3.7774   -5.5208 C   0  0  0  0  0
    2.6037   -3.0377   -5.2596 O   0  0  0  0  0
    3.3738   -5.0877   -5.9848 N   0  0  0  0  0
    4.0951   -6.1733   -5.3060 C   0  0  0  0  0
    3.3318   -6.6439   -4.0423 C   0  0  0  0  0
    1.9188   -6.9847   -4.3736 N   0  0  0  0  0
    1.2085   -5.8954   -5.0942 C   0  0  0  0  0
    2.0072   -5.4762   -6.3408 C   0  0  0  0  0
    1.2417   -7.5475   -3.2740 C   0  0  0  0  0
    0.2566   -6.8689   -2.5375 C   0  0  0  0  0
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    0.9227   -9.4715   -1.7998 C   0  0  0  0  0
    1.5600   -8.8603   -2.8832 C   0  0  0  0  0
   -0.6528   -9.3497   -0.0503 F   0  0  0  0  0
    6.9871    1.4510   -3.7453 O   0  0  0  0  0
    7.2818    2.3422   -4.8188 C   0  0  0  0  0
    4.1815    4.1513   -0.3161 H   0  0  0  0  0
    2.6191    4.0016   -1.1060 H   0  0  0  0  0
    4.0867    3.5178   -1.9674 H   0  0  0  0  0
    1.6986    1.7827   -1.5790 H   0  0  0  0  0
    2.3773    0.4031   -0.7481 H   0  0  0  0  0
    2.7322    0.0999   -3.1032 H   0  0  0  0  0
    3.4633    1.6977   -3.3071 H   0  0  0  0  0
    6.4311    0.6057   -1.1278 H   0  0  0  0  0
    5.8200    2.0745   -1.9245 H   0  0  0  0  0
    4.5531    0.6248    0.4341 H   0  0  0  0  0
    5.3537    2.1799    0.4713 H   0  0  0  0  0
    7.9453   -0.0889   -5.6753 H   0  0  0  0  0
    7.0097   -2.2087   -6.4269 H   0  0  0  0  0
    3.9352   -1.9227   -3.4331 H   0  0  0  0  0
    5.4290   -3.8949   -6.1880 H   0  0  0  0  0
    5.1045   -5.8580   -5.0244 H   0  0  0  0  0
    4.1873   -7.0008   -6.0194 H   0  0  0  0  0
    3.8597   -7.5125   -3.6312 H   0  0  0  0  0
    3.3482   -5.8473   -3.2869 H   0  0  0  0  0
    0.2180   -6.2414   -5.4131 H   0  0  0  0  0
    1.0826   -5.0232   -4.4436 H   0  0  0  0  0
    2.0775   -6.3115   -7.0485 H   0  0  0  0  0
    1.5074   -4.6463   -6.8529 H   0  0  0  0  0
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    1.1699  -10.4876   -1.5118 H   0  0  0  0  0
    2.2997   -9.4244   -3.4461 H   0  0  0  0  0
    7.2936    3.3591   -4.4149 H   0  0  0  0  0
    6.5249    2.3055   -5.6102 H   0  0  0  0  0
    8.2773    2.1335   -5.2229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
 27 57  1  0  0  0
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 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL194206

>  <PubChem CID>
44403098

>  <Formula>
C23H30FN5O2

>  <Molecular Weight>
427.524000

>  <IUPAC Name>
4-(4-fluorophenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)F)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)F)OC

>  <InChI Std. ID>
InChI=1S/C23H30FN5O2/c1-26-9-11-28(12-10-26)21-17-19(5-8-22(21)31-2)25-23(30)29-15-13-27(14-16-29)20-6-3-18(24)4-7-20/h3-8,17H,9-16H2,1-2H3,(H,25,30)

>  <InChI Key>
AOENLUNXEDMDRT-UHFFFAOYSA-N

