
 CHEMBL1258338

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.2976   -0.8772    2.0732 C   0  0  0  0  0
    5.8152   -0.6534    0.6608 C   0  0  0  0  0
    5.9108    0.8252    0.2735 C   0  0  0  0  0
    4.5420    1.5221    0.2009 C   0  0  0  0  0
    4.5517    2.9341   -0.2124 N   0  0  0  0  0
    4.9769    3.1180   -1.6027 C   0  0  0  0  0
    4.8401    4.5793   -2.0372 C   0  0  0  0  0
    5.5892    5.5322   -1.1022 C   0  0  0  0  0
    5.1398    5.2696    0.3449 C   0  0  0  0  0
    5.2749    3.7946    0.7284 C   0  0  0  0  0
    7.1150    5.4192   -1.2710 C   0  0  0  0  0
    7.7191    6.3970   -0.4097 O   0  0  0  0  0
    8.3409    7.4424   -1.0054 C   0  0  0  0  0
    8.6517    7.5283   -2.1798 O   0  0  0  0  0
    8.4571    8.5117    0.0184 C   0  0  0  0  0
    8.7568    8.1733    1.3422 C   0  0  0  0  0
    8.7560    9.1593    2.3309 C   0  0  0  0  0
    8.4534   10.5105    2.0430 C   0  0  0  0  0
    8.2337   10.8427    0.6840 C   0  0  0  0  0
    8.1972    9.8458   -0.3154 C   0  0  0  0  0
    7.8947   10.1243   -1.6262 O   0  0  0  0  0
    7.3868   11.4423   -1.8237 C   0  0  0  0  0
    8.2028   12.4342   -1.0261 C   0  0  0  0  0
    8.0383   12.1710    0.3674 O   0  0  0  0  0
    8.5047   11.4542    3.0945 N   0  0  0  0  0
    7.6132   12.6022    3.0554 C   0  0  0  0  0
    9.1243    8.5941    4.1156 Br  0  0  0  0  0
    5.3731   -1.9368    2.3371 H   0  0  0  0  0
    4.2468   -0.5880    2.1652 H   0  0  0  0  0
    5.8801   -0.3042    2.8016 H   0  0  0  0  0
    5.1784   -1.1879   -0.0533 H   0  0  0  0  0
    6.8166   -1.0942    0.5846 H   0  0  0  0  0
    6.4081    0.8789   -0.7014 H   0  0  0  0  0
    6.5633    1.3328    0.9925 H   0  0  0  0  0
    4.0493    1.4658    1.1787 H   0  0  0  0  0
    3.8897    0.9624   -0.4819 H   0  0  0  0  0
    4.3469    2.5109   -2.2640 H   0  0  0  0  0
    6.0112    2.7911   -1.7539 H   0  0  0  0  0
    5.1975    4.6959   -3.0670 H   0  0  0  0  0
    3.7762    4.8525   -2.0440 H   0  0  0  0  0
    5.3073    6.5640   -1.3503 H   0  0  0  0  0
    5.7080    5.8861    1.0511 H   0  0  0  0  0
    4.0896    5.5719    0.4515 H   0  0  0  0  0
    6.3364    3.5295    0.7825 H   0  0  0  0  0
    4.8620    3.6684    1.7368 H   0  0  0  0  0
    7.3935    5.5613   -2.3202 H   0  0  0  0  0
    7.4948    4.4399   -0.9659 H   0  0  0  0  0
    8.9689    7.1393    1.6058 H   0  0  0  0  0
    7.4487   11.6674   -2.8928 H   0  0  0  0  0
    6.3305   11.4556   -1.5294 H   0  0  0  0  0
    7.8558   13.4542   -1.2165 H   0  0  0  0  0
    9.2700   12.3816   -1.2745 H   0  0  0  0  0
    8.4710   10.9789    3.9962 H   0  0  0  0  0
    8.0160   13.4002    2.4257 H   0  0  0  0  0
    7.5253   13.0164    4.0655 H   0  0  0  0  0
    6.6049   12.3285    2.7259 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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 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
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 17 18  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1258338

>  <PubChem CID>
49783210

>  <Formula>
C20H29BrN2O4

>  <Molecular Weight>
441.366000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 6-bromo-5-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)NC)Br

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)NC)Br

>  <InChI Std. ID>
InChI=1S/C20H29BrN2O4/c1-3-4-7-23-8-5-14(6-9-23)13-27-20(24)15-12-16(21)17(22-2)19-18(15)25-10-11-26-19/h12,14,22H,3-11,13H2,1-2H3

>  <InChI Key>
BRZHLRFZQBKXLX-UHFFFAOYSA-N

