
 HARMINE

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.9478    0.1717   -0.0350 C   0  0  0  0  0
    2.4410    0.1024    0.0058 C   0  0  0  0  0
    3.1308    1.2714    0.0949 N   0  0  0  0  0
    4.4807    1.2536    0.1363 C   0  0  0  0  0
    5.2571    0.1078    0.0956 C   0  0  0  0  0
    4.5707   -1.1109    0.0046 C   0  0  0  0  0
    3.1778   -1.0866   -0.0382 C   0  0  0  0  0
    2.7589   -2.3944   -0.1256 N   0  0  0  0  0
    3.8284   -3.2590   -0.1427 C   0  0  0  0  0
    4.9807   -2.4805   -0.0605 C   0  0  0  0  0
    6.2302   -3.1302   -0.0573 C   0  0  0  0  0
    6.2751   -4.5278   -0.1377 C   0  0  0  0  0
    5.1077   -5.2881   -0.2218 C   0  0  0  0  0
    3.8567   -4.6607   -0.2242 C   0  0  0  0  0
    5.3204   -6.6397   -0.2958 O   0  0  0  0  0
    4.1710   -7.4678   -0.4136 C   0  0  0  0  0
    0.6031    1.2103   -0.0120 H   0  0  0  0  0
    0.5235   -0.3507    0.8279 H   0  0  0  0  0
    0.5735   -0.2939   -0.9520 H   0  0  0  0  0
    4.9473    2.2327    0.2066 H   0  0  0  0  0
    6.3378    0.1585    0.1324 H   0  0  0  0  0
    1.7925   -2.6825   -0.1725 H   0  0  0  0  0
    7.1515   -2.5594    0.0062 H   0  0  0  0  0
    7.2407   -5.0287   -0.1356 H   0  0  0  0  0
    2.9290   -5.2155   -0.2854 H   0  0  0  0  0
    4.5118   -8.5059   -0.4751 H   0  0  0  0  0
    3.6156   -7.2452   -1.3308 H   0  0  0  0  0
    3.5293   -7.3801    0.4693 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
HARMINE

>  <PubChem CID>
5280953

>  <Formula>
C13H12N2O

>  <Molecular Weight>
212.252000

>  <IUPAC Name>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

>  <Isomeric SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

>  <InChI Std. ID>
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

>  <InChI Key>
BXNJHAXVSOCGBA-UHFFFAOYSA-N

