
 6-AcDHM

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.3383   -0.0808    1.3453 C   0  0  0  0  0
    3.1516    0.7821    0.4303 C   0  0  0  0  0
    2.8112    1.1015   -0.6995 O   0  0  0  0  0
    4.3135    1.1422    1.0398 O   0  0  0  0  0
    5.2029    1.9777    0.2640 C   0  0  0  0  0
    4.7421    3.4494    0.3824 C   0  0  0  0  0
    5.7264    4.4977   -0.1745 C   0  0  0  0  0
    6.9661    3.8364   -0.7701 C   0  0  0  0  0
    8.1179    4.7522   -1.2719 C   0  0  0  0  0
    9.2015    3.8792   -2.0357 C   0  0  0  0  0
    9.2817    2.4293   -1.5978 C   0  0  0  0  0
    8.4630    2.0008   -0.5625 C   0  0  0  0  0
    7.5824    2.8698    0.2469 C   0  0  0  0  0
    6.6263    1.8130    0.8302 C   0  0  0  0  0
    7.1695    0.4728    0.5596 O   0  0  0  0  0
    8.2163    0.6762   -0.3015 C   0  0  0  0  0
    8.9255   -0.2970   -0.9677 C   0  0  0  0  0
    9.8528    0.0883   -1.9380 C   0  0  0  0  0
   10.0149    1.4499   -2.2719 C   0  0  0  0  0
    8.7117   -1.6186   -0.7257 O   0  0  0  0  0
    8.3410    3.5963    1.3757 C   0  0  0  0  0
    9.2880    4.6883    0.8757 C   0  0  0  0  0
    8.6338    5.5333   -0.1263 N   0  0  0  0  0
    9.5045    6.6321   -0.5376 C   0  0  0  0  0
    2.8158   -1.0572    1.4540 H   0  0  0  0  0
    1.3391   -0.2162    0.9214 H   0  0  0  0  0
    2.2312    0.4056    2.3185 H   0  0  0  0  0
    5.1908    1.6396   -0.7803 H   0  0  0  0  0
    4.5409    3.6784    1.4377 H   0  0  0  0  0
    3.7718    3.5686   -0.1152 H   0  0  0  0  0
    5.9921    5.1974    0.6261 H   0  0  0  0  0
    5.2247    5.0970   -0.9439 H   0  0  0  0  0
    6.6048    3.2892   -1.6568 H   0  0  0  0  0
    7.6906    5.4602   -1.9946 H   0  0  0  0  0
    8.9117    3.8759   -3.0953 H   0  0  0  0  0
   10.1963    4.3327   -1.9864 H   0  0  0  0  0
    6.5734    1.8821    1.9250 H   0  0  0  0  0
   10.4115   -0.6719   -2.4776 H   0  0  0  0  0
   10.6791    1.7217   -3.0887 H   0  0  0  0  0
    8.0094   -1.6524   -0.0489 H   0  0  0  0  0
    7.6117    4.0593    2.0543 H   0  0  0  0  0
    8.9151    2.8830    1.9817 H   0  0  0  0  0
    9.5829    5.2980    1.7391 H   0  0  0  0  0
   10.2108    4.2406    0.4873 H   0  0  0  0  0
    9.7461    7.2657    0.3232 H   0  0  0  0  0
    8.9975    7.2770   -1.2637 H   0  0  0  0  0
   10.4464    6.2899   -0.9777 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
6-AcDHM

>  <PubChem CID>
57340633

>  <Formula>
C19H23NO4

>  <Molecular Weight>
329.396000

>  <IUPAC Name>
(9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl) acetate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C

>  <Isomeric SMILES>
CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C

>  <InChI Std. ID>
InChI=1S/C19H23NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3,5,12-13,15,18,22H,4,6-9H2,1-2H3

>  <InChI Key>
QSMMSROGHQAUSB-UHFFFAOYSA-N

