
 Epidepride

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3634    4.3427   -1.5826 C   0  0  0  0  0
    4.2335    3.1800   -1.1160 C   0  0  0  0  0
    3.5771    1.8798   -1.2938 N   0  0  0  0  0
    3.3193    1.5517   -2.6970 C   0  0  0  0  0
    3.0098    0.0721   -2.6240 C   0  0  0  0  0
    4.0138   -0.4497   -1.6108 C   0  0  0  0  0
    4.3862    0.7661   -0.7424 C   0  0  0  0  0
    4.0725    0.5280    0.7483 C   0  0  0  0  0
    4.8239   -0.5766    1.3190 N   0  0  0  0  0
    5.9889   -0.4120    2.0291 C   0  0  0  0  0
    6.4955    0.6814    2.2543 O   0  0  0  0  0
    6.5939   -1.6508    2.6098 C   0  0  0  0  0
    7.2197   -1.4910    3.8555 C   0  0  0  0  0
    7.7685   -2.5909    4.4988 C   0  0  0  0  0
    7.7288   -3.8497    3.9018 C   0  0  0  0  0
    7.1318   -4.0273    2.6435 C   0  0  0  0  0
    6.5312   -2.9236    1.9946 C   0  0  0  0  0
    5.9173   -2.9469    0.7648 O   0  0  0  0  0
    5.4495   -4.1818    0.2399 C   0  0  0  0  0
    7.1043   -5.2435    2.0119 O   0  0  0  0  0
    7.9068   -6.2976    2.5307 C   0  0  0  0  0
    8.6451   -2.3620    6.3713 I   0  0  0  0  0
    3.8407    5.2937   -1.3242 H   0  0  0  0  0
    2.3797    4.3192   -1.1023 H   0  0  0  0  0
    3.2200    4.3313   -2.6678 H   0  0  0  0  0
    4.4451    3.3370   -0.0519 H   0  0  0  0  0
    5.1952    3.2133   -1.6431 H   0  0  0  0  0
    4.1997    1.7265   -3.3276 H   0  0  0  0  0
    2.4695    2.1073   -3.1054 H   0  0  0  0  0
    1.9892   -0.0875   -2.2530 H   0  0  0  0  0
    3.1000   -0.4255   -3.5940 H   0  0  0  0  0
    3.5915   -1.2896   -1.0505 H   0  0  0  0  0
    4.9067   -0.8120   -2.1347 H   0  0  0  0  0
    5.4615    0.9548   -0.8685 H   0  0  0  0  0
    3.0105    0.2881    0.8812 H   0  0  0  0  0
    4.2826    1.4322    1.3305 H   0  0  0  0  0
    4.5358   -1.5226    1.0995 H   0  0  0  0  0
    7.2513   -0.5057    4.3173 H   0  0  0  0  0
    8.1693   -4.6857    4.4359 H   0  0  0  0  0
    4.7537   -3.9474   -0.5721 H   0  0  0  0  0
    4.8917   -4.7581    0.9849 H   0  0  0  0  0
    6.2718   -4.7554   -0.1976 H   0  0  0  0  0
    7.5436   -6.6245    3.5102 H   0  0  0  0  0
    8.9623   -6.0089    2.5719 H   0  0  0  0  0
    7.8203   -7.1486    1.8479 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 26  1  0  0  0
  2 27  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
Epidepride

>  <PubChem CID>
86101

>  <Formula>
C16H23IN2O3

>  <Molecular Weight>
418.275000

>  <IUPAC Name>
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dimethoxybenzamide

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCC1CNC(=O)C2=CC(=CC(=C2OC)OC)I

>  <Isomeric SMILES>
CCN1CCC[C@H]1CNC(=O)C2=CC(=CC(=C2OC)OC)I

>  <InChI Std. ID>
InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1

>  <InChI Key>
APNNSBJHVTUORL-LBPRGKRZSA-N

