
 MDMA

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.8636   -0.1713    0.7171 C   0  0  0  0  0
    2.3405   -0.1381    0.3036 C   0  0  0  0  0
    2.5752   -0.8631   -1.0465 C   0  0  0  0  0
    2.2179   -2.3327   -1.0517 C   0  0  0  0  0
    0.9522   -2.7465   -1.5004 C   0  0  0  0  0
    0.6623   -4.0937   -1.4815 C   0  0  0  0  0
    1.5747   -5.0250   -1.0502 C   0  0  0  0  0
    2.8288   -4.6601   -0.6090 C   0  0  0  0  0
    3.1488   -3.2978   -0.6064 C   0  0  0  0  0
    1.0910   -6.2943   -1.1151 O   0  0  0  0  0
   -0.2352   -6.0520   -1.6292 C   0  0  0  0  0
   -0.5138   -4.6568   -1.8681 O   0  0  0  0  0
    2.8330    1.2441    0.1468 N   0  0  0  0  0
    2.8403    2.0115    1.3832 C   0  0  0  0  0
    0.6972    0.3416    1.6694 H   0  0  0  0  0
    0.5170   -1.1992    0.8636 H   0  0  0  0  0
    0.2262    0.2992   -0.0393 H   0  0  0  0  0
    2.9348   -0.6442    1.0755 H   0  0  0  0  0
    3.6333   -0.7724   -1.3307 H   0  0  0  0  0
    2.0168   -0.3583   -1.8469 H   0  0  0  0  0
    0.2119   -2.0338   -1.8477 H   0  0  0  0  0
    3.5413   -5.4057   -0.2759 H   0  0  0  0  0
    4.1336   -2.9862   -0.2625 H   0  0  0  0  0
   -0.3522   -6.5977   -2.5727 H   0  0  0  0  0
   -0.9663   -6.4364   -0.9084 H   0  0  0  0  0
    2.2731    1.7344   -0.5505 H   0  0  0  0  0
    3.3625    1.4813    2.1858 H   0  0  0  0  0
    1.8280    2.2632    1.7149 H   0  0  0  0  0
    3.3686    2.9559    1.2156 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
M  END

>  <Chemical Name>
MDMA

>  <PubChem CID>
1615

>  <Formula>
C11H15NO2

>  <Molecular Weight>
193.246000

>  <IUPAC Name>
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OCO2)NC

>  <Isomeric SMILES>
CC(CC1=CC2=C(C=C1)OCO2)NC

>  <InChI Std. ID>
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3

>  <InChI Key>
SHXWCVYOXRDMCX-UHFFFAOYSA-N

