
 Spiroxatrine

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.8041    1.2342   -1.1546 C   0  0  0  0  0
    2.2731    1.3085   -0.7498 C   0  0  0  0  0
    2.6107    0.6371    0.5047 N   0  0  0  0  0
    2.2821   -0.7861    0.3959 C   0  0  0  0  0
    0.8163   -1.0985    0.0915 C   0  0  0  0  0
    0.0976   -0.1028   -0.8448 C   0  0  0  0  0
   -1.2159    0.2857   -0.1188 C   0  0  0  0  0
   -1.3468    0.8473    0.9577 O   0  0  0  0  0
   -2.2737   -0.0998   -0.8928 N   0  0  0  0  0
   -1.9017   -0.7611   -2.0853 C   0  0  0  0  0
   -0.4464   -0.7608   -2.0806 N   0  0  0  0  0
    0.2427   -1.3291   -3.1344 C   0  0  0  0  0
   -0.4215   -1.8921   -4.2435 C   0  0  0  0  0
    0.2599   -2.4749   -5.3218 C   0  0  0  0  0
    1.6449   -2.5171   -5.3269 C   0  0  0  0  0
    2.3365   -1.9741   -4.2550 C   0  0  0  0  0
    1.6390   -1.3921   -3.1856 C   0  0  0  0  0
    2.0345    1.2474    1.7164 C   0  0  0  0  0
    2.4273    2.7098    1.9998 C   0  0  0  0  0
    3.9260    2.8773    2.2371 C   0  0  0  0  0
    4.2615    4.2630    2.4200 O   0  0  0  0  0
    3.3605    4.9081    3.2279 C   0  0  0  0  0
    3.7077    6.1854    3.6631 C   0  0  0  0  0
    2.8383    6.8996    4.4902 C   0  0  0  0  0
    1.6246    6.3342    4.8855 C   0  0  0  0  0
    1.2734    5.0577    4.4454 C   0  0  0  0  0
    2.1335    4.3550    3.6039 C   0  0  0  0  0
    1.7097    3.1232    3.1801 O   0  0  0  0  0
    0.7282    1.4731   -2.2235 H   0  0  0  0  0
    0.2922    2.0643   -0.6488 H   0  0  0  0  0
    2.8917    0.8808   -1.5475 H   0  0  0  0  0
    2.5892    2.3579   -0.7237 H   0  0  0  0  0
    2.5782   -1.3087    1.3148 H   0  0  0  0  0
    2.9205   -1.2321   -0.3752 H   0  0  0  0  0
    0.7571   -2.1187   -0.3093 H   0  0  0  0  0
    0.2968   -1.1532    1.0581 H   0  0  0  0  0
   -3.2233    0.0609   -0.5911 H   0  0  0  0  0
   -2.3157   -1.7741   -2.0506 H   0  0  0  0  0
   -2.3200   -0.1989   -2.9248 H   0  0  0  0  0
   -1.5058   -1.8951   -4.3084 H   0  0  0  0  0
   -0.3008   -2.8935   -6.1535 H   0  0  0  0  0
    2.1804   -2.9677   -6.1569 H   0  0  0  0  0
    3.4231   -1.9979   -4.2399 H   0  0  0  0  0
    2.2409   -0.9900   -2.3866 H   0  0  0  0  0
    2.3442    0.6533    2.5879 H   0  0  0  0  0
    0.9436    1.1863    1.7126 H   0  0  0  0  0
    2.0889    3.3553    1.1790 H   0  0  0  0  0
    4.5053    2.5200    1.3800 H   0  0  0  0  0
    4.2593    2.3266    3.1262 H   0  0  0  0  0
    4.6549    6.6223    3.3607 H   0  0  0  0  0
    3.1085    7.8966    4.8287 H   0  0  0  0  0
    0.9482    6.8899    5.5300 H   0  0  0  0  0
    0.3248    4.6183    4.7407 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 18  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  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 28  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
Spiroxatrine

>  <PubChem CID>
5268

>  <Formula>
C22H25N3O3

>  <Molecular Weight>
379.460000

>  <IUPAC Name>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)

>  <InChI Key>
JVGBTTIJPBFLTE-UHFFFAOYSA-N

