
 Harmalan

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.9607   -0.0824    0.0602 C   0  0  0  0  0
    2.4620    0.0073    0.0183 C   0  0  0  0  0
    3.0261    1.1642    0.0161 N   0  0  0  0  0
    4.4944    1.2980   -0.1192 C   0  0  0  0  0
    5.3696    0.0536    0.1325 C   0  0  0  0  0
    4.6108   -1.2112    0.0206 C   0  0  0  0  0
    3.2339   -1.2028   -0.0181 C   0  0  0  0  0
    2.8132   -2.5040   -0.0550 N   0  0  0  0  0
    3.8966   -3.3559   -0.0372 C   0  0  0  0  0
    3.9456   -4.7538   -0.0400 C   0  0  0  0  0
    5.2069   -5.3577   -0.0129 C   0  0  0  0  0
    6.3700   -4.5916    0.0152 C   0  0  0  0  0
    6.3045   -3.1936    0.0231 C   0  0  0  0  0
    5.0455   -2.5621   -0.0025 C   0  0  0  0  0
    0.5175    0.9180    0.0849 H   0  0  0  0  0
    0.6454   -0.6330    0.9500 H   0  0  0  0  0
    0.5993   -0.6032   -0.8326 H   0  0  0  0  0
    4.8234    2.0901    0.5678 H   0  0  0  0  0
    4.6950    1.6762   -1.1269 H   0  0  0  0  0
    6.2116    0.0582   -0.5721 H   0  0  0  0  0
    5.8027    0.1146    1.1364 H   0  0  0  0  0
    1.8490   -2.8105   -0.0725 H   0  0  0  0  0
    3.0426   -5.3562   -0.0583 H   0  0  0  0  0
    5.2800   -6.4435   -0.0121 H   0  0  0  0  0
    7.3399   -5.0823    0.0351 H   0  0  0  0  0
    7.2160   -2.6044    0.0512 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
Harmalan

>  <PubChem CID>
160510

>  <Formula>
C12H12N2

>  <Molecular Weight>
184.242000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=NCCC2=C1NC3=CC=CC=C23

>  <Isomeric SMILES>
CC1=NCCC2=C1NC3=CC=CC=C23

>  <InChI Std. ID>
InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3

>  <InChI Key>
CWOYLIJQLSNRRN-UHFFFAOYSA-N

