
 CHEMBL460542

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0729    0.6416    0.2980 C   0  0  0  0  0
    3.4373    0.2961   -1.0825 N   0  0  0  0  0
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    6.8478    2.0070   -1.5528 C   0  0  0  0  0
    6.9973    3.1892   -1.2319 O   0  0  0  0  0
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    9.9300   -0.1457   -3.2898 N   0  0  0  0  0
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   11.9145   -3.0605   -0.9446 C   0  0  0  0  0
   12.5291   -1.8497   -1.2192 C   0  0  0  0  0
   11.8623   -0.9018   -2.0061 C   0  0  0  0  0
   12.5445   -3.9686   -0.1894 F   0  0  0  0  0
   10.0537   -4.4942   -1.1979 F   0  0  0  0  0
    3.9423    0.6143    0.9614 H   0  0  0  0  0
    2.3819   -0.0907    0.7240 H   0  0  0  0  0
    2.6151    1.6349    0.3663 H   0  0  0  0  0
    2.5829    0.1464   -2.9940 H   0  0  0  0  0
    1.7822    1.3101   -1.9379 H   0  0  0  0  0
    0.8534   -0.6501   -0.5979 H   0  0  0  0  0
    1.7011   -1.7543   -1.6636 H   0  0  0  0  0
   -0.7037   -1.5839   -2.2215 H   0  0  0  0  0
   -1.5031    0.1536   -0.4182 H   0  0  0  0  0
   -2.7076    2.3010   -0.2372 H   0  0  0  0  0
   -2.7192    3.8896   -2.1436 H   0  0  0  0  0
   -1.5369    3.3095   -4.2451 H   0  0  0  0  0
    0.5497    0.3975   -7.0395 H   0  0  0  0  0
    1.3888   -1.8545   -7.6545 H   0  0  0  0  0
    1.5339   -3.6351   -5.9309 H   0  0  0  0  0
    0.8717   -3.1627   -3.6001 H   0  0  0  0  0
    4.0641    2.2727   -1.5972 H   0  0  0  0  0
    4.6341    1.0055   -2.6699 H   0  0  0  0  0
    6.1119    0.1454   -0.7371 H   0  0  0  0  0
    5.6793    1.5869    0.1439 H   0  0  0  0  0
    8.9498    3.0818   -2.5304 H   0  0  0  0  0
    8.6505    2.3132   -4.0861 H   0  0  0  0  0
   10.9325    1.7265   -3.3643 H   0  0  0  0  0
   10.3315    1.2873   -1.7516 H   0  0  0  0  0
    8.5747    0.1602   -4.8569 H   0  0  0  0  0
    8.5079   -1.4598   -4.2411 H   0  0  0  0  0
    6.5184   -0.0570   -3.5097 H   0  0  0  0  0
    7.4502   -0.6405   -2.1202 H   0  0  0  0  0
    9.0034   -2.6520   -2.5860 H   0  0  0  0  0
   13.5201   -1.6476   -0.8284 H   0  0  0  0  0
   12.3823    0.0285   -2.2260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
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  5  6  1  0  0  0
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  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
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 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL460542

>  <PubChem CID>
17955460

>  <Formula>
C29H31F2N3O2

>  <Molecular Weight>
491.583000

>  <IUPAC Name>
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-[methyl-[2-(9H-xanthen-9-yl)ethyl]amino]propan-1-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2OC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC(=C(C=C5)F)F

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2OC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC(=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C29H31F2N3O2/c1-32(14-12-22-23-6-2-4-8-27(23)36-28-9-5-3-7-24(22)28)15-13-29(35)34-18-16-33(17-19-34)21-10-11-25(30)26(31)20-21/h2-11,20,22H,12-19H2,1H3

>  <InChI Key>
FBLFUQVNJABTNK-UHFFFAOYSA-N

