
 CHEMBL2407171

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.5402    0.7267    3.7128 C   0  0  0  0  0
    1.6470    1.4625    2.7317 C   0  0  0  0  0
    2.3530    2.5698    2.1575 O   0  0  0  0  0
    3.1109    2.2934    1.0625 C   0  0  0  0  0
    3.2088    1.1751    0.5688 O   0  0  0  0  0
    3.7774    3.4147    0.5770 N   0  0  0  0  0
    4.8068    3.1750   -0.4251 C   0  0  0  0  0
    5.1403    4.4177   -1.2414 C   0  0  0  0  0
    5.4234    5.6435   -0.3590 C   0  0  0  0  0
    4.2188    5.8678    0.5619 C   0  0  0  0  0
    3.8788    4.6296    1.3868 C   0  0  0  0  0
    6.7530    5.4720    0.4113 C   0  0  0  0  0
    7.1901    6.6359    1.2175 N   0  0  0  0  0
    7.4067    7.8097    0.3647 C   0  0  0  0  0
    8.0815    8.9632    1.0920 C   0  0  0  0  0
    9.4527    8.5548    1.6571 C   0  0  0  0  0
    9.2130    7.3664    2.6017 C   0  0  0  0  0
    8.3600    6.2380    2.0190 C   0  0  0  0  0
   10.4768    8.3672    0.5560 C   0  0  0  0  0
   11.0824    9.5161    0.0642 C   0  0  0  0  0
   10.8898   10.7057    0.7340 N   0  0  0  0  0
   10.3747   10.7896    1.9890 C   0  0  0  0  0
   10.3905   11.8381    2.6239 O   0  0  0  0  0
    9.8959    9.6358    2.5253 O   0  0  0  0  0
   11.8778    9.5645   -1.0229 N   0  0  0  0  0
   12.1383    8.3942   -1.6373 C   0  0  0  0  0
   11.6432    7.1808   -1.2013 C   0  0  0  0  0
   10.8018    7.1719   -0.0905 C   0  0  0  0  0
    1.9905   -0.0775    4.2097 H   0  0  0  0  0
    2.9252    1.4148    4.4727 H   0  0  0  0  0
    3.4090    0.2946    3.2062 H   0  0  0  0  0
    0.7821    1.8758    3.2607 H   0  0  0  0  0
    1.2585    0.7907    1.9577 H   0  0  0  0  0
    4.4847    2.3780   -1.1055 H   0  0  0  0  0
    5.6947    2.8001    0.0977 H   0  0  0  0  0
    5.9945    4.2123   -1.8976 H   0  0  0  0  0
    4.2907    4.6474   -1.8978 H   0  0  0  0  0
    5.5094    6.5030   -1.0344 H   0  0  0  0  0
    4.3847    6.7239    1.2252 H   0  0  0  0  0
    3.3500    6.1218   -0.0602 H   0  0  0  0  0
    4.6392    4.4486    2.1551 H   0  0  0  0  0
    2.9342    4.8094    1.9113 H   0  0  0  0  0
    7.5411    5.2181   -0.3119 H   0  0  0  0  0
    6.6695    4.6091    1.0820 H   0  0  0  0  0
    6.4370    8.1838    0.0165 H   0  0  0  0  0
    7.9836    7.5481   -0.5300 H   0  0  0  0  0
    7.4349    9.3133    1.9098 H   0  0  0  0  0
    8.1676    9.8199    0.4116 H   0  0  0  0  0
    8.7063    7.7356    3.5059 H   0  0  0  0  0
   10.1694    6.9623    2.9584 H   0  0  0  0  0
    9.0039    5.5593    1.4539 H   0  0  0  0  0
    7.9964    5.6339    2.8614 H   0  0  0  0  0
   11.3476   11.5236    0.3616 H   0  0  0  0  0
   12.7786    8.4574   -2.5126 H   0  0  0  0  0
   11.8894    6.2620   -1.7233 H   0  0  0  0  0
   10.4045    6.2165    0.2206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 24  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  2  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 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2407171

>  <PubChem CID>
56953069

>  <Formula>
C20H28N4O4

>  <Molecular Weight>
388.468000

>  <IUPAC Name>
ethyl 4-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)CN2CCC3(CC2)C4=C(NC(=O)O3)N=CC=C4

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)CN2CCC3(CC2)C4=C(NC(=O)O3)N=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H28N4O4/c1-2-27-19(26)24-10-5-15(6-11-24)14-23-12-7-20(8-13-23)16-4-3-9-21-17(16)22-18(25)28-20/h3-4,9,15H,2,5-8,10-14H2,1H3,(H,21,22,25)

>  <InChI Key>
BOMYBXNCZBOHBY-UHFFFAOYSA-N

