
 CHEMBL323054

 63 67  0  0  0  0  0  0  0  0999 V2000
   10.7678    2.9703    7.2787 C   0  0  0  0  0
   10.6262    2.0889    8.5184 C   0  0  0  0  0
    9.2794    1.3868    8.6851 C   0  0  0  0  0
    8.0322    2.2660    8.5451 C   0  0  0  0  0
    7.8661    2.6735    7.1465 N   0  0  0  0  0
    8.4479    3.9914    6.8630 C   0  0  0  0  0
    9.8809    4.2112    7.3576 C   0  0  0  0  0
    6.4688    2.5823    6.6963 C   0  0  0  0  0
    6.3256    2.5915    5.1648 C   0  0  0  0  0
    7.1024    1.4360    4.5267 C   0  0  0  0  0
    7.0060    1.4464    3.0636 N   0  0  0  0  0
    5.8312    0.8229    2.4508 C   0  0  0  0  0
    6.0399   -0.6294    2.0586 C   0  0  0  0  0
    6.8227   -1.5104    2.8241 C   0  0  0  0  0
    6.8355   -2.8479    2.4881 C   0  0  0  0  0
    6.1228   -3.3348    1.4212 C   0  0  0  0  0
    5.3631   -2.5077    0.6250 C   0  0  0  0  0
    5.3172   -1.1476    0.9541 C   0  0  0  0  0
    6.2523   -4.6801    1.2803 O   0  0  0  0  0
    7.1047   -4.9877    2.4041 C   0  0  0  0  0
    7.5046   -3.8255    3.1574 O   0  0  0  0  0
    7.8339    2.2318    2.3230 C   0  0  0  0  0
    8.8985    3.0420    2.6480 C   0  0  0  0  0
    9.2941    3.6612    1.4338 C   0  0  0  0  0
    8.5370    3.2135    0.4205 N   0  0  0  0  0
    7.6447    2.3150    0.9741 O   0  0  0  0  0
   10.3308    4.6775    1.2363 C   0  0  0  0  0
   10.2667    5.5568    0.1408 C   0  0  0  0  0
   11.2245    6.5612   -0.0262 C   0  0  0  0  0
   12.2542    6.6846    0.8965 C   0  0  0  0  0
   12.3490    5.8196    1.9797 C   0  0  0  0  0
   11.3898    4.8165    2.1502 C   0  0  0  0  0
   13.1677    7.6520    0.7428 F   0  0  0  0  0
   11.8128    3.3007    7.2231 H   0  0  0  0  0
   10.5726    2.3978    6.3642 H   0  0  0  0  0
   10.8266    2.6917    9.4134 H   0  0  0  0  0
   11.4097    1.3206    8.4907 H   0  0  0  0  0
    9.2188    0.5584    7.9661 H   0  0  0  0  0
    9.2636    0.9200    9.6786 H   0  0  0  0  0
    7.1847    1.6494    8.8717 H   0  0  0  0  0
    8.0589    3.1203    9.2324 H   0  0  0  0  0
    8.4690    4.1418    5.7781 H   0  0  0  0  0
    7.8163    4.7896    7.2751 H   0  0  0  0  0
   10.3277    5.0023    6.7425 H   0  0  0  0  0
    9.8667    4.5974    8.3843 H   0  0  0  0  0
    5.8632    3.3852    7.1338 H   0  0  0  0  0
    6.0321    1.6365    7.0434 H   0  0  0  0  0
    6.6405    3.5535    4.7478 H   0  0  0  0  0
    5.2613    2.4947    4.9176 H   0  0  0  0  0
    6.6984    0.4964    4.9213 H   0  0  0  0  0
    8.1571    1.4496    4.8256 H   0  0  0  0  0
    5.4989    1.3987    1.5770 H   0  0  0  0  0
    4.9864    0.8508    3.1516 H   0  0  0  0  0
    7.4028   -1.1753    3.6748 H   0  0  0  0  0
    4.8054   -2.9020   -0.2164 H   0  0  0  0  0
    4.6997   -0.4850    0.3494 H   0  0  0  0  0
    6.5671   -5.6694    3.0738 H   0  0  0  0  0
    8.0036   -5.4940    2.0355 H   0  0  0  0  0
    9.3008    3.2011    3.6334 H   0  0  0  0  0
    9.4592    5.4733   -0.5848 H   0  0  0  0  0
   11.1674    7.2458   -0.8663 H   0  0  0  0  0
   13.1671    5.9310    2.6841 H   0  0  0  0  0
   11.4868    4.1451    3.0001 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
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 10 51  1  0  0  0
 11 22  1  0  0  0
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 24 25  2  0  0  0
 24 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323054

>  <PubChem CID>
44339157

>  <Formula>
C26H30FN3O3

>  <Molecular Weight>
451.542000

>  <IUPAC Name>
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-5-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCCN(CC1)CCCN(CC2=CC3=C(C=C2)OCO3)C4=CC(=NO4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1CCCN(CC1)CCCN(CC2=CC3=C(C=C2)OCO3)C4=CC(=NO4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C26H30FN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2

>  <InChI Key>
BDAXZXFUBNVUET-UHFFFAOYSA-N

