
 NAXAGOLIDE

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.0597    0.9762   -2.6268 C   0  0  0  0  0
    4.2621    1.7170   -1.3124 C   0  0  0  0  0
    5.7425    2.0522   -1.0867 C   0  0  0  0  0
    5.9981    2.7210    0.2048 N   0  0  0  0  0
    5.3663    4.0522    0.2909 C   0  0  0  0  0
    5.8935    5.0750   -0.7263 C   0  0  0  0  0
    7.2216    4.8166   -1.1916 O   0  0  0  0  0
    8.0845    4.2168   -0.2125 C   0  0  0  0  0
    7.4653    2.9121    0.4185 C   0  0  0  0  0
    7.7493    2.7521    1.9298 C   0  0  0  0  0
    9.1063    3.3132    2.3321 C   0  0  0  0  0
    9.1593    4.7817    2.0037 C   0  0  0  0  0
    8.6443    5.2281    0.7721 C   0  0  0  0  0
    8.7526    6.5879    0.4446 C   0  0  0  0  0
    9.3216    7.4837    1.3422 C   0  0  0  0  0
    9.8163    7.0493    2.5661 C   0  0  0  0  0
    9.7442    5.6945    2.8920 C   0  0  0  0  0
    9.3852    8.7958    0.9757 O   0  0  0  0  0
    3.0015    0.7329   -2.7651 H   0  0  0  0  0
    4.6295    0.0420   -2.6458 H   0  0  0  0  0
    4.3790    1.5919   -3.4741 H   0  0  0  0  0
    3.8900    1.0971   -0.4882 H   0  0  0  0  0
    3.6529    2.6260   -1.3413 H   0  0  0  0  0
    6.1215    2.6353   -1.9341 H   0  0  0  0  0
    6.2909    1.1008   -1.0954 H   0  0  0  0  0
    5.5427    4.4546    1.2970 H   0  0  0  0  0
    4.2744    3.9894    0.2310 H   0  0  0  0  0
    5.8566    6.0843   -0.3023 H   0  0  0  0  0
    5.2515    5.0766   -1.6138 H   0  0  0  0  0
    8.9574    3.8881   -0.7939 H   0  0  0  0  0
    7.9902    2.0693   -0.0554 H   0  0  0  0  0
    7.6963    1.6892    2.1987 H   0  0  0  0  0
    6.9772    3.2539    2.5280 H   0  0  0  0  0
    9.9169    2.7934    1.8081 H   0  0  0  0  0
    9.2522    3.1560    3.4073 H   0  0  0  0  0
    8.3985    6.9536   -0.5166 H   0  0  0  0  0
   10.2667    7.7421    3.2695 H   0  0  0  0  0
   10.1458    5.3546    3.8441 H   0  0  0  0  0
    9.8132    9.2958    1.6892 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
NAXAGOLIDE

>  <PubChem CID>
57533

>  <Formula>
C15H21NO2

>  <Molecular Weight>
247.338000

>  <IUPAC Name>
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCOC2C1CCC3=C2C=C(C=C3)O

>  <Isomeric SMILES>
CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1

>  <InChI Key>
JCSREICEMHWFAY-HUUCEWRRSA-N

