
 CHEMBL48698

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.6346    5.1121    4.4573 C   0  0  0  0  0
    3.6473    4.5750    3.5857 O   0  0  0  0  0
    3.6417    3.2106    3.4058 C   0  0  0  0  0
    2.5675    2.7095    2.6413 C   0  0  0  0  0
    2.4835    1.3436    2.3740 C   0  0  0  0  0
    3.4546    0.4781    2.8828 C   0  0  0  0  0
    4.4933    0.9506    3.7053 C   0  0  0  0  0
    4.6014    2.3310    3.9182 C   0  0  0  0  0
    5.5415    0.1119    4.1327 N   0  0  0  0  0
    3.3339   -1.2078    2.5073 Cl  0  0  0  0  0
    1.6289    3.6475    2.1745 N   0  0  0  0  0
    0.4068    3.4336    1.6129 C   0  0  0  0  0
   -0.1419    2.3650    1.4019 O   0  0  0  0  0
   -0.1571    4.6487    1.3733 O   0  0  0  0  0
   -1.5323    4.6255    0.9455 C   0  0  0  0  0
   -2.4445    4.5610    2.1820 C   0  0  0  0  0
   -3.8897    4.6346    1.9018 N   0  0  0  0  0
   -4.3879    3.5215    1.0781 C   0  0  0  0  0
   -4.3723    2.1696    1.7935 C   0  0  0  0  0
   -5.1523    2.2351    3.1026 C   0  0  0  0  0
   -4.7046    3.4167    3.9580 C   0  0  0  0  0
   -4.6698    4.7193    3.1505 C   0  0  0  0  0
    4.4625    6.1903    4.5306 H   0  0  0  0  0
    5.6403    4.9626    4.0521 H   0  0  0  0  0
    4.5440    4.6917    5.4643 H   0  0  0  0  0
    1.6884    0.9372    1.7569 H   0  0  0  0  0
    5.4512    2.6969    4.4839 H   0  0  0  0  0
    5.9830    0.4013    4.9991 H   0  0  0  0  0
    5.2704   -0.8707    4.1423 H   0  0  0  0  0
    1.8418    4.6182    2.3723 H   0  0  0  0  0
   -1.6984    3.7971    0.2490 H   0  0  0  0  0
   -1.7111    5.5544    0.3932 H   0  0  0  0  0
   -2.1689    5.4146    2.8171 H   0  0  0  0  0
   -2.1859    3.6749    2.7723 H   0  0  0  0  0
   -3.8378    3.4527    0.1342 H   0  0  0  0  0
   -5.4200    3.7518    0.7810 H   0  0  0  0  0
   -4.8131    1.4056    1.1431 H   0  0  0  0  0
   -3.3407    1.8547    1.9902 H   0  0  0  0  0
   -6.2215    2.3365    2.8797 H   0  0  0  0  0
   -5.0295    1.2999    3.6598 H   0  0  0  0  0
   -5.3879    3.5309    4.8075 H   0  0  0  0  0
   -3.7152    3.2086    4.3819 H   0  0  0  0  0
   -5.6988    5.0054    2.8954 H   0  0  0  0  0
   -4.2908    5.5338    3.7802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48698

>  <PubChem CID>
10568248

>  <Formula>
C15H22ClN3O3

>  <Molecular Weight>
327.809000

>  <IUPAC Name>
2-piperidin-1-ylethyl N-(4-amino-5-chloro-2-methoxyphenyl)carbamate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)N)Cl)NC(=O)OCCN2CCCCC2

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)N)Cl)NC(=O)OCCN2CCCCC2

>  <InChI Std. ID>
InChI=1S/C15H22ClN3O3/c1-21-14-10-12(17)11(16)9-13(14)18-15(20)22-8-7-19-5-3-2-4-6-19/h9-10H,2-8,17H2,1H3,(H,18,20)

>  <InChI Key>
DKKJQTGVQFSWFS-UHFFFAOYSA-N

