
 hyoscyamine

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.3009    1.8228   -1.8113 C   0  0  0  0  0
    1.7371    1.6417   -1.7105 N   0  0  0  0  0
    2.2199    0.9346   -0.5210 C   0  0  0  0  0
    3.7274    0.9621   -0.7968 C   0  0  0  0  0
    3.9465    2.2469   -1.6068 C   0  0  0  0  0
    2.5484    2.8606   -1.7428 C   0  0  0  0  0
    2.2122    3.8123   -0.5791 C   0  0  0  0  0
    2.2884    3.1431    0.8033 C   0  0  0  0  0
    1.8598    1.6661    0.7863 C   0  0  0  0  0
    3.6542    3.2690    1.2605 O   0  0  0  0  0
    3.8561    3.2851    2.6084 C   0  0  0  0  0
    2.9724    3.1406    3.4449 O   0  0  0  0  0
    5.3062    3.5924    2.9508 C   0  0  0  0  0
    6.2748    2.9781    1.9303 C   0  0  0  0  0
    7.6182    2.9923    2.4167 O   0  0  0  0  0
    5.5387    5.0858    3.1348 C   0  0  0  0  0
    6.0076    5.5719    4.3650 C   0  0  0  0  0
    6.2405    6.9357    4.5484 C   0  0  0  0  0
    6.0071    7.8306    3.5074 C   0  0  0  0  0
    5.5405    7.3632    2.2812 C   0  0  0  0  0
    5.3091    5.9996    2.0935 C   0  0  0  0  0
   -0.1993    0.8485   -1.8326 H   0  0  0  0  0
    0.0519    2.3250   -2.7522 H   0  0  0  0  0
   -0.1373    2.4050   -0.9962 H   0  0  0  0  0
    1.8561   -0.0983   -0.4857 H   0  0  0  0  0
    4.0209    0.0983   -1.4061 H   0  0  0  0  0
    4.3306    0.9381    0.1154 H   0  0  0  0  0
    4.6684    2.9189   -1.1317 H   0  0  0  0  0
    4.3475    1.9838   -2.5938 H   0  0  0  0  0
    2.4543    3.3884   -2.6981 H   0  0  0  0  0
    2.8929    4.6724   -0.6145 H   0  0  0  0  0
    1.2008    4.2105   -0.7267 H   0  0  0  0  0
    1.6445    3.7098    1.4878 H   0  0  0  0  0
    2.3121    1.1278    1.6274 H   0  0  0  0  0
    0.7739    1.6139    0.9315 H   0  0  0  0  0
    5.4988    3.0872    3.9083 H   0  0  0  0  0
    6.2582    3.4937    0.9635 H   0  0  0  0  0
    6.0162    1.9297    1.7454 H   0  0  0  0  0
    7.8808    3.9276    2.5078 H   0  0  0  0  0
    6.1953    4.8913    5.1937 H   0  0  0  0  0
    6.6022    7.3001    5.5071 H   0  0  0  0  0
    6.1849    8.8930    3.6532 H   0  0  0  0  0
    5.3545    8.0627    1.4699 H   0  0  0  0  0
    4.9451    5.6632    1.1248 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  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  9  1  0  0  0
  8 10  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
hyoscyamine

>  <PubChem CID>
154417

>  <Formula>
C17H23NO3

>  <Molecular Weight>
289.375000

>  <IUPAC Name>
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

>  <Isomeric SMILES>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1

>  <InChI Key>
RKUNBYITZUJHSG-VFSICIBPSA-N

