
 Leucettamine A

 46 50  0  0  0  0  0  0  0  0999 V2000
    0.9047   -0.7640   -0.4009 C   0  0  0  0  0
    2.3474   -0.7176   -0.3845 N   0  0  0  0  0
    3.1260    0.3711   -0.0319 C   0  0  0  0  0
    4.4319   -0.0478   -0.2629 C   0  0  0  0  0
    4.4402   -1.3555   -0.7006 N   0  0  0  0  0
    3.1924   -1.7391   -0.7370 C   0  0  0  0  0
    2.7673   -2.9723   -1.0583 N   0  0  0  0  0
    5.7410    0.6455   -0.0597 C   0  0  0  0  0
    5.7361    1.9199   -0.8717 C   0  0  0  0  0
    5.9007    3.1578   -0.2207 C   0  0  0  0  0
    5.8720    4.3071   -0.9820 C   0  0  0  0  0
    5.7119    4.2680   -2.3449 C   0  0  0  0  0
    5.5804    3.0776   -3.0269 C   0  0  0  0  0
    5.5985    1.8946   -2.2804 C   0  0  0  0  0
    5.6995    5.5098   -2.8992 O   0  0  0  0  0
    5.8609    6.3319   -1.7246 C   0  0  0  0  0
    5.9825    5.5729   -0.5042 O   0  0  0  0  0
    2.5824    1.6809    0.4518 C   0  0  0  0  0
    1.7782    1.5691    1.7292 C   0  0  0  0  0
    0.4215    1.9335    1.7437 C   0  0  0  0  0
   -0.2884    1.7421    2.9094 C   0  0  0  0  0
    0.3015    1.2398    4.0449 C   0  0  0  0  0
    1.6376    0.9087    4.0824 C   0  0  0  0  0
    2.3810    1.0758    2.9107 C   0  0  0  0  0
   -0.5794    1.1092    5.0720 O   0  0  0  0  0
   -1.7990    1.5504    4.4404 C   0  0  0  0  0
   -1.6146    1.9904    3.0786 O   0  0  0  0  0
    0.5550   -1.6581   -0.9206 H   0  0  0  0  0
    0.5300    0.1156   -0.9298 H   0  0  0  0  0
    0.5464   -0.7867    0.6301 H   0  0  0  0  0
    1.9831   -3.3615   -0.5484 H   0  0  0  0  0
    3.5243   -3.6456   -1.1432 H   0  0  0  0  0
    6.5763    0.0140   -0.3840 H   0  0  0  0  0
    5.8805    0.8510    1.0075 H   0  0  0  0  0
    6.0271    3.2217    0.8543 H   0  0  0  0  0
    5.4609    3.0595   -4.1039 H   0  0  0  0  0
    5.4899    0.9395   -2.7953 H   0  0  0  0  0
    6.7607    6.9454   -1.8463 H   0  0  0  0  0
    4.9922    6.9953   -1.6385 H   0  0  0  0  0
    1.9751    2.1268   -0.3463 H   0  0  0  0  0
    3.3891    2.3934    0.6451 H   0  0  0  0  0
   -0.0727    2.3273    0.8618 H   0  0  0  0  0
    2.0926    0.5165    4.9846 H   0  0  0  0  0
    3.4348    0.8009    2.9076 H   0  0  0  0  0
   -2.5145    0.7194    4.4439 H   0  0  0  0  0
   -2.2178    2.3779    5.0234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
Leucettamine A

>  <PubChem CID>
10021742

>  <Formula>
C20H19N3O4

>  <Molecular Weight>
365.389000

>  <IUPAC Name>
4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)

>  <InChI Key>
CHUHMZZQHYOKBF-UHFFFAOYSA-N

