
 scopolamine

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.7135   -0.1522    0.3138 C   0  0  0  0  0
    2.1614   -0.0894    0.2431 N   0  0  0  0  0
    2.7233    1.1084   -0.4030 C   0  0  0  0  0
    2.2361    1.2750   -1.8479 C   0  0  0  0  0
    2.2143   -0.0275   -2.6856 C   0  0  0  0  0
    2.3530   -1.3539   -1.9039 C   0  0  0  0  0
    2.8269   -1.2042   -0.4532 C   0  0  0  0  0
    4.2606   -0.7317   -0.3454 C   0  0  0  0  0
    4.1935    0.7612   -0.3116 C   0  0  0  0  0
    4.8186    0.0656   -1.3904 O   0  0  0  0  0
    3.2661    0.0124   -3.6793 O   0  0  0  0  0
    3.0295    0.7589   -4.7942 C   0  0  0  0  0
    1.9846    1.3526   -5.0273 O   0  0  0  0  0
    4.2512    0.8180   -5.6896 C   0  0  0  0  0
    5.3514    1.6034   -4.9622 C   0  0  0  0  0
    6.4096    1.9601   -5.8519 O   0  0  0  0  0
    4.6660   -0.5500   -6.2177 C   0  0  0  0  0
    4.1652   -0.9832   -7.4573 C   0  0  0  0  0
    4.5365   -2.2204   -7.9867 C   0  0  0  0  0
    5.4089   -3.0460   -7.2832 C   0  0  0  0  0
    5.8981   -2.6412   -6.0437 C   0  0  0  0  0
    5.5231   -1.4062   -5.5092 C   0  0  0  0  0
    0.3289    0.6998    0.8854 H   0  0  0  0  0
    0.4023   -1.0560    0.8490 H   0  0  0  0  0
    0.2138   -0.1526   -0.6595 H   0  0  0  0  0
    2.5168    2.0088    0.1854 H   0  0  0  0  0
    1.2110    1.6663   -1.8148 H   0  0  0  0  0
    2.8426    2.0433   -2.3433 H   0  0  0  0  0
    1.2594   -0.0801   -3.2258 H   0  0  0  0  0
    3.0198   -2.0422   -2.4382 H   0  0  0  0  0
    1.3664   -1.8351   -1.8848 H   0  0  0  0  0
    2.7016   -2.1431    0.0972 H   0  0  0  0  0
    4.8866   -1.2478    0.3652 H   0  0  0  0  0
    4.7723    1.2979    0.4233 H   0  0  0  0  0
    3.9697    1.4221   -6.5642 H   0  0  0  0  0
    5.7793    1.0618   -4.1132 H   0  0  0  0  0
    4.9434    2.5392   -4.5633 H   0  0  0  0  0
    6.7865    1.1323   -6.2022 H   0  0  0  0  0
    3.4825   -0.3543   -8.0268 H   0  0  0  0  0
    4.1452   -2.5379   -8.9499 H   0  0  0  0  0
    5.7020   -4.0072   -7.6974 H   0  0  0  0  0
    6.5708   -3.2902   -5.4884 H   0  0  0  0  0
    5.9072   -1.1328   -4.5287 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  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 10  1  0  0  0
  9 34  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
scopolamine

>  <PubChem CID>
5184

>  <Formula>
C17H21NO4

>  <Molecular Weight>
303.358000

>  <IUPAC Name>


>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

>  <InChI Key>
STECJAGHUSJQJN-UHFFFAOYSA-N

