
 CHEMBL93292

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.0195    1.9423   -1.0922 C   0  0  0  0  0
    0.3004    1.4205   -1.0043 O   0  0  0  0  0
    1.3247    2.3302   -1.0684 C   0  0  0  0  0
    1.3557    3.5227   -1.8099 C   0  0  0  0  0
    2.5172    4.3100   -1.7682 C   0  0  0  0  0
    3.6390    3.9330   -1.0072 C   0  0  0  0  0
    3.5999    2.7310   -0.3004 C   0  0  0  0  0
    2.4546    1.9370   -0.3389 C   0  0  0  0  0
    4.8951    4.7745   -1.0209 C   0  0  0  0  0
    4.6651    6.2135   -0.5356 C   0  0  0  0  0
    5.9380    7.0883   -0.5631 C   0  0  0  0  0
    6.4866    7.2505   -1.9427 C   0  0  0  0  0
    6.2740    8.3223   -2.7849 C   0  0  0  0  0
    5.5288    9.5264   -2.3259 C   0  0  0  0  0
    4.8791    9.2915   -0.9385 C   0  0  0  0  0
    5.6606    8.4372   -0.0155 N   0  0  0  0  0
    6.9070    8.0318   -4.0238 C   0  0  0  0  0
    7.0074    8.6966   -5.2610 C   0  0  0  0  0
    7.7348    8.1043   -6.3012 C   0  0  0  0  0
    8.3676    6.8769   -6.1174 C   0  0  0  0  0
    8.2928    6.2026   -4.8957 C   0  0  0  0  0
    7.5533    6.8024   -3.8696 C   0  0  0  0  0
    7.3215    6.3748   -2.5802 N   0  0  0  0  0
    0.2588    3.8372   -2.5674 O   0  0  0  0  0
    0.2897    5.0389   -3.3264 C   0  0  0  0  0
   -1.3233    2.0511   -2.1378 H   0  0  0  0  0
   -1.1333    2.8812   -0.5388 H   0  0  0  0  0
   -1.6938    1.2100   -0.6357 H   0  0  0  0  0
    2.5855    5.2251   -2.3488 H   0  0  0  0  0
    4.4584    2.3928    0.2740 H   0  0  0  0  0
    2.4357    0.9960    0.2074 H   0  0  0  0  0
    5.2674    4.7608   -2.0512 H   0  0  0  0  0
    5.6692    4.3073   -0.4000 H   0  0  0  0  0
    4.2740    6.1784    0.4905 H   0  0  0  0  0
    3.8814    6.6747   -1.1471 H   0  0  0  0  0
    6.6996    6.6264    0.0770 H   0  0  0  0  0
    6.2331   10.3649   -2.2563 H   0  0  0  0  0
    4.7550    9.7998   -3.0526 H   0  0  0  0  0
    4.7241   10.2662   -0.4613 H   0  0  0  0  0
    3.8778    8.8669   -1.0740 H   0  0  0  0  0
    5.1554    8.3451    0.8634 H   0  0  0  0  0
    6.5194    9.6530   -5.4122 H   0  0  0  0  0
    7.8075    8.6112   -7.2602 H   0  0  0  0  0
    8.9318    6.4354   -6.9374 H   0  0  0  0  0
    8.7923    5.2500   -4.7543 H   0  0  0  0  0
    7.6910    5.5199   -2.1880 H   0  0  0  0  0
   -0.6619    5.1208   -3.8607 H   0  0  0  0  0
    1.0882    5.0151   -4.0751 H   0  0  0  0  0
    0.3800    5.9149   -2.6750 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 22  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 24 25  1  0  0  0
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 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93292

>  <PubChem CID>
10592979

>  <Formula>
C21H24N2O2

>  <Molecular Weight>
336.435000

>  <IUPAC Name>
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCC2C3=C(CCN2)C4=CC=CC=C4N3)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCC2C3=C(CCN2)C4=CC=CC=C4N3)OC

>  <InChI Std. ID>
InChI=1S/C21H24N2O2/c1-24-19-10-8-14(13-20(19)25-2)7-9-18-21-16(11-12-22-18)15-5-3-4-6-17(15)23-21/h3-6,8,10,13,18,22-23H,7,9,11-12H2,1-2H3

>  <InChI Key>
FHRNGQMVYPESAX-UHFFFAOYSA-N

