
 CHEMBL3104176

 69 72  0  0  0  0  0  0  0  0999 V2000
    4.8321    0.1404    0.7333 C   0  0  0  0  0
    3.6985    0.5502   -0.1914 C   0  0  0  0  0
    3.4747    2.0145   -0.2029 C   0  0  0  0  0
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    2.5991    3.8690   -1.0301 N   0  0  0  0  0
    2.6061    2.4810   -1.1455 O   0  0  0  0  0
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    5.2603    5.6433    0.7934 N   0  0  0  0  0
    6.1724    5.3378   -0.3402 C   0  0  0  0  0
    6.1362    6.3444   -1.5201 C   0  0  0  0  0
    6.2830    7.7419   -1.0512 N   0  0  0  0  0
    5.4657    8.0913    0.1316 C   0  0  0  0  0
    5.5958    7.0218    1.2360 C   0  0  0  0  0
    6.2903    8.6806   -2.1061 C   0  0  0  0  0
    5.2942    9.6469   -2.3370 C   0  0  0  0  0
    5.3814   10.5820   -3.3692 C   0  0  0  0  0
    6.4840   10.5957   -4.2149 C   0  0  0  0  0
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    7.3798    8.6893   -2.9921 C   0  0  0  0  0
    6.6746   11.5462   -5.2396 N   0  0  0  0  0
    5.8649   12.6342   -5.5315 C   0  0  0  0  0
    4.8146   12.9236   -4.9671 O   0  0  0  0  0
    6.4503   13.5318   -6.6280 C   0  0  0  0  0
    5.3233   14.1993   -7.4428 C   0  0  0  0  0
    4.5027   13.2003   -8.2484 C   0  0  0  0  0
    7.3319   14.6279   -5.9951 C   0  0  0  0  0
    8.5761   14.1066   -5.2893 C   0  0  0  0  0
    4.1883    9.7002   -1.5779 F   0  0  0  0  0
    4.9790   -0.9437    0.6958 H   0  0  0  0  0
    4.6167    0.4185    1.7706 H   0  0  0  0  0
    5.7735    0.6205    0.4443 H   0  0  0  0  0
    2.7757    0.0451    0.1142 H   0  0  0  0  0
    3.9314    0.2160   -1.2092 H   0  0  0  0  0
    3.6333    6.1573   -0.4821 H   0  0  0  0  0
    3.7758    4.7836    3.0712 H   0  0  0  0  0
    2.1737    5.5153    4.8083 H   0  0  0  0  0
    0.3024    7.0363    4.2239 H   0  0  0  0  0
    0.0229    7.8157    1.8863 H   0  0  0  0  0
    1.6101    7.1072    0.1433 H   0  0  0  0  0
    5.9997    4.3258   -0.7225 H   0  0  0  0  0
    7.1960    5.3131    0.0587 H   0  0  0  0  0
    6.9538    6.0799   -2.2013 H   0  0  0  0  0
    5.1987    6.2317   -2.0777 H   0  0  0  0  0
    5.8006    9.0536    0.5385 H   0  0  0  0  0
    4.4065    8.1795   -0.1245 H   0  0  0  0  0
    6.6302    7.0182    1.6061 H   0  0  0  0  0
    4.9909    7.3161    2.1004 H   0  0  0  0  0
    4.5619   11.2837   -3.4655 H   0  0  0  0  0
    8.3581    9.6038   -4.6665 H   0  0  0  0  0
    8.1936    7.9815   -2.8504 H   0  0  0  0  0
    7.5239   11.4497   -5.7816 H   0  0  0  0  0
    7.0585   12.9255   -7.3108 H   0  0  0  0  0
    5.7588   14.9235   -8.1423 H   0  0  0  0  0
    4.6520   14.7633   -6.7834 H   0  0  0  0  0
    5.1375   12.6452   -8.9460 H   0  0  0  0  0
    3.7396   13.7267   -8.8309 H   0  0  0  0  0
    3.9908   12.4821   -7.6012 H   0  0  0  0  0
    6.7435   15.2156   -5.2789 H   0  0  0  0  0
    7.6580   15.3211   -6.7806 H   0  0  0  0  0
    8.3203   13.5473   -4.3848 H   0  0  0  0  0
    9.2100   14.9455   -4.9830 H   0  0  0  0  0
    9.1642   13.4606   -5.9483 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
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  8 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3104176

>  <PubChem CID>
68873961

>  <Formula>
C27H34FN5O2

>  <Molecular Weight>
479.600000

>  <IUPAC Name>
2-ethyl-N-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)-phenylmethyl]piperazin-1-yl]-3-fluorophenyl]butanamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC(=NO1)C(C2=CC=CC=C2)N3CCN(CC3)C4=C(C=C(C=C4)NC(=O)C(CC)CC)F

>  <Isomeric SMILES>
CCC1=NC(=NO1)C(C2=CC=CC=C2)N3CCN(CC3)C4=C(C=C(C=C4)NC(=O)C(CC)CC)F

>  <InChI Std. ID>
InChI=1S/C27H34FN5O2/c1-4-19(5-2)27(34)29-21-12-13-23(22(28)18-21)32-14-16-33(17-15-32)25(20-10-8-7-9-11-20)26-30-24(6-3)35-31-26/h7-13,18-19,25H,4-6,14-17H2,1-3H3,(H,29,34)

>  <InChI Key>
AJVHBMWMIXVHJJ-UHFFFAOYSA-N

