
 CHEMBL494702

 60 63  0  0  0  0  0  0  0  0999 V2000
   12.1917   13.3140    1.3372 C   0  0  0  0  0
   12.2438   12.4592    0.0852 C   0  0  0  0  0
   11.3366   11.3554    0.1906 O   0  0  0  0  0
   11.7954   10.2567    0.8583 C   0  0  0  0  0
   12.9001   10.1802    1.3859 O   0  0  0  0  0
   10.8007    9.2095    0.8362 C   0  0  0  0  0
   10.7913    7.9357    1.4131 C   0  0  0  0  0
    9.5701    7.3299    0.9946 C   0  0  0  0  0
    8.9062    8.2841    0.2649 C   0  0  0  0  0
    9.6324    9.4127    0.1454 O   0  0  0  0  0
    7.5669    8.2050   -0.3577 C   0  0  0  0  0
    6.7683    7.0634    0.3147 C   0  0  0  0  0
    7.6415    5.7855    0.4608 C   0  0  0  0  0
    8.9597    6.0295    1.2054 C   0  0  0  0  0
    9.4850    5.1486    1.8799 O   0  0  0  0  0
    6.1999    7.4505    1.7027 C   0  0  0  0  0
    5.3376    8.6418    1.7472 N   0  0  0  0  0
    4.1205    8.5688    0.9313 C   0  0  0  0  0
    3.1540    7.4783    1.3841 C   0  0  0  0  0
    2.8813    7.4611    2.8980 C   0  0  0  0  0
    4.0676    7.8919    3.7732 C   0  0  0  0  0
    4.9467    8.9676    3.1285 C   0  0  0  0  0
    1.6543    8.2919    3.2672 C   0  0  0  0  0
    1.4021    9.3517    2.6969 O   0  0  0  0  0
    0.7516    7.8200    4.3748 C   0  0  0  0  0
    0.9949    6.6509    5.1140 C   0  0  0  0  0
    0.1038    6.2450    6.1119 C   0  0  0  0  0
   -1.0206    7.0118    6.3846 C   0  0  0  0  0
   -1.2711    8.1818    5.6791 C   0  0  0  0  0
   -0.3876    8.5855    4.6736 C   0  0  0  0  0
   -1.8707    6.6184    7.3404 F   0  0  0  0  0
   11.8485    7.3406    2.2726 C   0  0  0  0  0
   12.8211   14.2010    1.2252 H   0  0  0  0  0
   12.5344   12.7529    2.2120 H   0  0  0  0  0
   11.1646   13.6317    1.5448 H   0  0  0  0  0
   13.2618   12.1129   -0.1262 H   0  0  0  0  0
   11.9212   13.0528   -0.7763 H   0  0  0  0  0
    7.0413    9.1621   -0.2929 H   0  0  0  0  0
    7.6926    7.9744   -1.4229 H   0  0  0  0  0
    5.9262    6.8064   -0.3404 H   0  0  0  0  0
    7.8941    5.3935   -0.5314 H   0  0  0  0  0
    7.0827    5.0070    0.9938 H   0  0  0  0  0
    7.0386    7.6251    2.3883 H   0  0  0  0  0
    5.6751    6.5717    2.0951 H   0  0  0  0  0
    4.3740    8.4245   -0.1248 H   0  0  0  0  0
    3.6132    9.5422    0.9623 H   0  0  0  0  0
    2.2157    7.5749    0.8239 H   0  0  0  0  0
    3.5717    6.5046    1.0969 H   0  0  0  0  0
    2.6443    6.4153    3.1149 H   0  0  0  0  0
    3.7249    8.2611    4.7478 H   0  0  0  0  0
    4.6795    7.0093    3.9956 H   0  0  0  0  0
    4.4176    9.9298    3.1379 H   0  0  0  0  0
    5.8425    9.1264    3.7418 H   0  0  0  0  0
    1.8675    6.0279    4.9478 H   0  0  0  0  0
    0.2820    5.3348    6.6782 H   0  0  0  0  0
   -2.1526    8.7717    5.9119 H   0  0  0  0  0
   -0.5938    9.5024    4.1231 H   0  0  0  0  0
   11.4752    6.4828    2.8382 H   0  0  0  0  0
   12.2108    8.0726    3.0032 H   0  0  0  0  0
   12.6937    7.0096    1.6635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  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
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494702

>  <PubChem CID>
25131829

>  <Formula>
C25H28FNO5

>  <Molecular Weight>
441.499000

>  <IUPAC Name>
ethyl 6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(C2=C(O1)CC(CC2=O)CN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(C2=C(O1)CC(CC2=O)CN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C

>  <InChI Std. ID>
InChI=1S/C25H28FNO5/c1-3-31-25(30)24-15(2)22-20(28)12-16(13-21(22)32-24)14-27-10-8-18(9-11-27)23(29)17-4-6-19(26)7-5-17/h4-7,16,18H,3,8-14H2,1-2H3

>  <InChI Key>
AKMIHZSKBZGYES-UHFFFAOYSA-N

