
 akuammigine

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.4342    1.8949   -1.5107 C   0  0  0  0  0
    0.6848    0.9237   -1.1386 C   0  0  0  0  0
    1.9782    1.6464   -0.7035 C   0  0  0  0  0
    1.7162    2.5205    0.5406 C   0  0  0  0  0
    2.9358    2.6884    1.3302 N   0  0  0  0  0
    2.8105    3.7719    2.3356 C   0  0  0  0  0
    1.8064    3.5017    3.4828 C   0  0  0  0  0
    2.0001    2.1204    3.9990 C   0  0  0  0  0
    2.7214    1.1876    3.2808 C   0  0  0  0  0
    3.3749    1.3990    1.9422 C   0  0  0  0  0
    3.1193    0.1930    1.0073 C   0  0  0  0  0
    3.1258    0.6309   -0.4637 C   0  0  0  0  0
    3.0568   -0.5238   -1.4311 C   0  0  0  0  0
    2.0108   -0.6892   -2.2536 C   0  0  0  0  0
    0.8838    0.0833   -2.2849 O   0  0  0  0  0
    4.2553   -1.4013   -1.5364 C   0  0  0  0  0
    5.2995   -1.1799   -0.9401 O   0  0  0  0  0
    4.0268   -2.4637   -2.3491 O   0  0  0  0  0
    5.1456   -3.3366   -2.5087 C   0  0  0  0  0
    2.7689    0.0371    4.0214 N   0  0  0  0  0
    2.0171    0.1854    5.1681 C   0  0  0  0  0
    1.7402   -0.7327    6.1882 C   0  0  0  0  0
    0.9315   -0.3031    7.2449 C   0  0  0  0  0
    0.4266    0.9948    7.2820 C   0  0  0  0  0
    0.7182    1.9037    6.2584 C   0  0  0  0  0
    1.5246    1.4929    5.1795 C   0  0  0  0  0
   -0.7480    2.5067   -0.6605 H   0  0  0  0  0
   -1.3093    1.3453   -1.8751 H   0  0  0  0  0
   -0.1192    2.5580   -2.3239 H   0  0  0  0  0
    0.3197    0.2822   -0.3249 H   0  0  0  0  0
    2.3047    2.2951   -1.5301 H   0  0  0  0  0
    0.9105    2.0958    1.1531 H   0  0  0  0  0
    1.3593    3.4980    0.1916 H   0  0  0  0  0
    2.5473    4.7134    1.8376 H   0  0  0  0  0
    3.8062    3.9421    2.7682 H   0  0  0  0  0
    0.7790    3.6124    3.1171 H   0  0  0  0  0
    1.9579    4.2358    4.2819 H   0  0  0  0  0
    4.4577    1.4819    2.1061 H   0  0  0  0  0
    3.8888   -0.5656    1.1969 H   0  0  0  0  0
    2.1573   -0.2872    1.2349 H   0  0  0  0  0
    4.0723    1.1594   -0.6537 H   0  0  0  0  0
    1.9522   -1.4411   -3.0323 H   0  0  0  0  0
    5.9222   -2.8436   -3.1010 H   0  0  0  0  0
    4.8065   -4.2246   -3.0497 H   0  0  0  0  0
    5.5404   -3.6555   -1.5389 H   0  0  0  0  0
    3.2528   -0.8113    3.7618 H   0  0  0  0  0
    2.1319   -1.7440    6.1639 H   0  0  0  0  0
    0.6933   -0.9943    8.0502 H   0  0  0  0  0
   -0.2012    1.3068    8.1129 H   0  0  0  0  0
    0.3190    2.9126    6.2944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 30  1  0  0  0
  3 12  1  0  0  0
  3  4  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  6  1  0  0  0
  5 10  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  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
akuammigine

>  <PubChem CID>
1268096

>  <Formula>
C21H24N2O3

>  <Molecular Weight>
352.434000

>  <IUPAC Name>


>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

>  <Isomeric SMILES>
C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

>  <InChI Std. ID>
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1

>  <InChI Key>
GRTOGORTSDXSFK-BMYCAMMWSA-N

