
 CHEMBL3741516

 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.7514    2.4201   -0.9429 C   0  0  0  0  0
   -1.8800    1.9633   -1.8615 C   0  0  0  0  0
   -1.4446    1.7595   -3.2504 N   0  0  0  0  0
   -0.2017    1.0156   -3.4419 C   0  0  0  0  0
    0.9206    1.4586   -2.5047 C   0  0  0  0  0
    0.4786    1.5113   -1.0315 C   0  0  0  0  0
    0.2473    0.0838   -0.4807 C   0  0  0  0  0
   -0.2651    0.0001    0.8974 N   0  0  0  0  0
   -0.6546   -1.3806    1.2395 C   0  0  0  0  0
    0.5398   -2.3333    1.3569 C   0  0  0  0  0
    1.6088   -1.8273    2.3435 C   0  0  0  0  0
    1.9004   -0.3309    2.1303 C   0  0  0  0  0
    0.6403    0.5134    1.9315 C   0  0  0  0  0
    1.3370   -2.1863    3.7851 C   0  0  0  0  0
    0.1580   -2.6987    4.1688 N   0  0  0  0  0
    0.2970   -3.0343    5.5025 O   0  0  0  0  0
    1.5464   -2.7147    5.9251 C   0  0  0  0  0
    2.2524   -2.1475    4.8771 C   0  0  0  0  0
    3.5791   -1.7354    5.1021 C   0  0  0  0  0
    4.1224   -1.9133    6.3827 C   0  0  0  0  0
    3.3704   -2.5030    7.3986 C   0  0  0  0  0
    2.0585   -2.9251    7.2011 C   0  0  0  0  0
    3.9308   -2.6701    8.6043 F   0  0  0  0  0
   -2.3760    1.6300   -4.2894 C   0  0  0  0  0
   -2.1681    0.9825   -5.3118 O   0  0  0  0  0
   -3.6586    2.3554   -4.1121 C   0  0  0  0  0
   -4.7942    1.8580   -4.6267 C   0  0  0  0  0
   -6.1040    2.5103   -4.4869 C   0  0  0  0  0
   -7.2531    1.7135   -4.4009 C   0  0  0  0  0
   -8.5169    2.2959   -4.2694 C   0  0  0  0  0
   -8.6465    3.6832   -4.2326 C   0  0  0  0  0
   -7.5145    4.4873   -4.3392 C   0  0  0  0  0
   -6.2516    3.9045   -4.4733 C   0  0  0  0  0
   -0.4538    3.4372   -1.2332 H   0  0  0  0  0
   -1.1159    2.4901    0.0876 H   0  0  0  0  0
   -2.6759    2.7108   -1.8120 H   0  0  0  0  0
   -2.3136    1.0193   -1.5128 H   0  0  0  0  0
   -0.4273   -0.0488   -3.3103 H   0  0  0  0  0
    0.1353    1.1375   -4.4786 H   0  0  0  0  0
    1.7835    0.7925   -2.6222 H   0  0  0  0  0
    1.2554    2.4599   -2.8063 H   0  0  0  0  0
    1.2928    1.9750   -0.4610 H   0  0  0  0  0
    1.1853   -0.4727   -0.5896 H   0  0  0  0  0
   -0.4758   -0.4245   -1.1283 H   0  0  0  0  0
   -1.3596   -1.7659    0.4923 H   0  0  0  0  0
   -1.2184   -1.3644    2.1804 H   0  0  0  0  0
    0.1852   -3.3343    1.6313 H   0  0  0  0  0
    1.0032   -2.4535    0.3697 H   0  0  0  0  0
    2.5348   -2.3680    2.0961 H   0  0  0  0  0
    2.4764    0.0849    2.9651 H   0  0  0  0  0
    2.5396   -0.2230    1.2447 H   0  0  0  0  0
    0.0914    0.5639    2.8814 H   0  0  0  0  0
    0.9222    1.5503    1.7177 H   0  0  0  0  0
    4.1729   -1.2845    4.3127 H   0  0  0  0  0
    5.1405   -1.5968    6.5941 H   0  0  0  0  0
    1.4793   -3.3887    7.9882 H   0  0  0  0  0
   -3.6274    3.2968   -3.5810 H   0  0  0  0  0
   -4.7815    0.9055   -5.1539 H   0  0  0  0  0
   -7.1760    0.6288   -4.4249 H   0  0  0  0  0
   -9.4001    1.6669   -4.1941 H   0  0  0  0  0
   -9.6287    4.1369   -4.1285 H   0  0  0  0  0
   -7.6126    5.5698   -4.3236 H   0  0  0  0  0
   -5.3882    4.5567   -4.5765 H   0  0  0  0  0
  1  6  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 24  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3741516

>  <PubChem CID>
127042413

>  <Formula>
C27H30FN3O2

>  <Molecular Weight>
447.554000

>  <IUPAC Name>
(E)-1-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1CN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)C(=O)C=CC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1CN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)C(=O)/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H30FN3O2/c28-23-7-8-24-25(18-23)33-29-27(24)22-12-14-30(15-13-22)19-21-10-16-31(17-11-21)26(32)9-6-20-4-2-1-3-5-20/h1-9,18,21-22H,10-17,19H2/b9-6+

>  <InChI Key>
ACVKASDZKIGIQP-RMKNXTFCSA-N

