
 CHEMBL1258672

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.0149    0.2088    2.8051 C   0  0  0  0  0
    2.3576    0.8543    3.1037 C   0  0  0  0  0
    2.3560    2.3827    2.9866 C   0  0  0  0  0
    2.0855    2.8669    1.5546 C   0  0  0  0  0
    2.2478    4.3241    1.3546 N   0  0  0  0  0
    1.7642    4.6700    0.0040 C   0  0  0  0  0
    1.9789    6.1414   -0.3514 C   0  0  0  0  0
    3.4452    6.5600   -0.1906 C   0  0  0  0  0
    3.8869    6.2178    1.2313 C   0  0  0  0  0
    3.6406    4.7467    1.5761 C   0  0  0  0  0
    4.3657    5.9142   -1.2414 C   0  0  0  0  0
    3.9190    6.2604   -2.5618 O   0  0  0  0  0
    4.4011    7.4245   -3.0556 C   0  0  0  0  0
    5.2417    8.1375   -2.5304 O   0  0  0  0  0
    3.7172    7.7734   -4.3299 C   0  0  0  0  0
    4.0453    8.9959   -4.9330 C   0  0  0  0  0
    3.3985    9.3993   -6.1042 C   0  0  0  0  0
    2.4315    8.5595   -6.6952 C   0  0  0  0  0
    2.0865    7.3586   -6.0684 C   0  0  0  0  0
    2.7381    6.9537   -4.9021 C   0  0  0  0  0
    1.6578    9.0180   -7.7773 N   0  0  0  0  0
    3.6375   10.5732   -6.7770 O   0  0  0  0  0
    4.6119   11.4439   -6.2262 C   0  0  0  0  0
    4.7159   12.4983   -7.0804 F   0  0  0  0  0
    1.0753   -0.8715    2.9727 H   0  0  0  0  0
    0.7155    0.3638    1.7646 H   0  0  0  0  0
    0.2327    0.6106    3.4566 H   0  0  0  0  0
    3.1176    0.4358    2.4329 H   0  0  0  0  0
    2.6565    0.5847    4.1236 H   0  0  0  0  0
    3.3379    2.7226    3.3309 H   0  0  0  0  0
    1.6124    2.8106    3.6697 H   0  0  0  0  0
    1.0496    2.6022    1.3082 H   0  0  0  0  0
    2.7291    2.3188    0.8536 H   0  0  0  0  0
    0.6874    4.4676   -0.0541 H   0  0  0  0  0
    2.2441    4.0383   -0.7541 H   0  0  0  0  0
    1.6304    6.3284   -1.3738 H   0  0  0  0  0
    1.3549    6.7637    0.3038 H   0  0  0  0  0
    3.4938    7.6485   -0.3225 H   0  0  0  0  0
    4.9489    6.4551    1.3672 H   0  0  0  0  0
    3.3340    6.8490    1.9396 H   0  0  0  0  0
    4.3334    4.1153    1.0069 H   0  0  0  0  0
    3.8979    4.6322    2.6346 H   0  0  0  0  0
    4.3470    4.8218   -1.1859 H   0  0  0  0  0
    5.4113    6.2089   -1.0889 H   0  0  0  0  0
    4.7961    9.6175   -4.4540 H   0  0  0  0  0
    1.2947    6.7367   -6.4784 H   0  0  0  0  0
    2.4513    6.0120   -4.4411 H   0  0  0  0  0
    1.3218    8.2855   -8.3919 H   0  0  0  0  0
    2.1292    9.7733   -8.2742 H   0  0  0  0  0
    5.5959   10.9682   -6.1736 H   0  0  0  0  0
    4.2974   11.8337   -5.2533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258672

>  <PubChem CID>
49783420

>  <Formula>
C18H27FN2O3

>  <Molecular Weight>
338.423000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 4-amino-3-(fluoromethoxy)benzoate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C=C2)N)OCF

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C=C2)N)OCF

>  <InChI Std. ID>
InChI=1S/C18H27FN2O3/c1-2-3-8-21-9-6-14(7-10-21)12-23-18(22)15-4-5-16(20)17(11-15)24-13-19/h4-5,11,14H,2-3,6-10,12-13,20H2,1H3

>  <InChI Key>
BVDPGNIRFHUQHL-UHFFFAOYSA-N

