
 CHEMBL543125

 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.7011    4.1534    8.8004 C   0  0  0  0  0
   -4.0072    3.3645    8.6962 C   0  0  0  0  0
   -4.9150    3.9416    7.7063 N   0  0  0  0  0
   -4.2936    3.9935    6.3846 C   0  0  0  0  0
   -3.0422    4.8642    6.4036 C   0  0  0  0  0
   -2.0130    4.4004    7.4428 C   0  0  0  0  0
   -1.1917    3.2316    6.9402 C   0  0  0  0  0
   -0.0172    3.2330    6.2931 C   0  0  0  0  0
    0.2522    1.8032    6.0836 C   0  0  0  0  0
    1.1651    1.3451    5.4178 O   0  0  0  0  0
   -0.7035    1.0975    6.7518 N   0  0  0  0  0
   -1.7146    1.9667    7.2030 O   0  0  0  0  0
    0.9728    4.2139    5.7606 C   0  0  0  0  0
    0.6884    5.6932    5.9804 C   0  0  0  0  0
    1.0681    6.3030    7.2245 C   0  0  0  0  0
    1.6819    5.6141    8.3024 C   0  0  0  0  0
    2.0001    6.2468    9.5069 C   0  0  0  0  0
    1.7160    7.5924    9.6744 C   0  0  0  0  0
    1.1194    8.3013    8.6354 C   0  0  0  0  0
    0.7938    7.6743    7.4198 C   0  0  0  0  0
    0.1807    8.4158    6.4044 C   0  0  0  0  0
   -0.2005    7.8350    5.1895 C   0  0  0  0  0
   -0.8243    8.6305    4.2119 C   0  0  0  0  0
   -1.2385    8.0892    2.9987 C   0  0  0  0  0
   -1.0373    6.7411    2.7515 C   0  0  0  0  0
   -0.4134    5.9417    3.7147 C   0  0  0  0  0
    0.0335    6.4608    4.9582 C   0  0  0  0  0
   -2.9280    5.1298    9.2509 H   0  0  0  0  0
   -2.0179    3.6488    9.4947 H   0  0  0  0  0
   -4.5043    3.3784    9.6729 H   0  0  0  0  0
   -3.8192    2.3110    8.4646 H   0  0  0  0  0
   -5.7613    3.3750    7.6572 H   0  0  0  0  0
   -4.0625    2.9831    6.0276 H   0  0  0  0  0
   -5.0110    4.4223    5.6763 H   0  0  0  0  0
   -2.6034    4.8857    5.4004 H   0  0  0  0  0
   -3.3324    5.8984    6.6350 H   0  0  0  0  0
   -1.3306    5.2333    7.6191 H   0  0  0  0  0
   -0.9193    0.1329    6.5471 H   0  0  0  0  0
    1.1228    4.0222    4.6919 H   0  0  0  0  0
    1.9636    3.9841    6.1737 H   0  0  0  0  0
    1.9146    4.5550    8.2319 H   0  0  0  0  0
    2.4640    5.6815   10.3109 H   0  0  0  0  0
    1.9536    8.0908   10.6101 H   0  0  0  0  0
    0.8998    9.3564    8.7864 H   0  0  0  0  0
   -0.0177    9.4737    6.5691 H   0  0  0  0  0
   -0.9960    9.6900    4.3918 H   0  0  0  0  0
   -1.7196    8.7184    2.2549 H   0  0  0  0  0
   -1.3649    6.3040    1.8117 H   0  0  0  0  0
   -0.2961    4.8898    3.4689 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 27  1  0  0  0
 14 15  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543125

>  <PubChem CID>
10666107

>  <Formula>
C23H22N2O2

>  <Molecular Weight>
358.441000

>  <IUPAC Name>
4-(anthracen-9-ylmethyl)-5-piperidin-4-yl-1,2-oxazol-3-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1C2=C(C(=O)NO2)CC3=C4C=CC=CC4=CC5=CC=CC=C53

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CC3=C4C=CC=CC4=CC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C23H22N2O2/c26-23-21(22(27-25-23)15-9-11-24-12-10-15)14-20-18-7-3-1-5-16(18)13-17-6-2-4-8-19(17)20/h1-8,13,15,24H,9-12,14H2,(H,25,26)

>  <InChI Key>
NUSNKEBTPCBSNA-UHFFFAOYSA-N

