
 CHEMBL96559

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7362    0.1147   -0.0681 C   0  0  0  0  0
    2.2347    0.0736   -0.1336 C   0  0  0  0  0
    2.9598    1.2786   -0.1515 C   0  0  0  0  0
    4.3684    1.2496   -0.1828 C   0  0  0  0  0
    5.0104    0.0087   -0.2111 C   0  0  0  0  0
    4.3135   -1.2021   -0.2145 C   0  0  0  0  0
    2.9160   -1.1470   -0.1712 C   0  0  0  0  0
    6.3689    0.2489   -0.2388 N   0  0  0  0  0
    6.6021    1.5946   -0.1592 C   0  0  0  0  0
    5.3858    2.2424   -0.1960 C   0  0  0  0  0
    5.3092    3.7266   -0.2567 C   0  0  0  0  0
    6.6945    4.3622    0.0232 C   0  0  0  0  0
    7.8397    3.6291   -0.5633 N   0  0  0  0  0
    7.9520    2.2331   -0.0625 C   0  0  0  0  0
    8.5334    2.1989    1.3782 C   0  0  0  0  0
    8.7269    0.8203    1.9695 C   0  0  0  0  0
    9.9229    0.1169    1.7992 C   0  0  0  0  0
   10.0983   -1.1532    2.3687 C   0  0  0  0  0
    9.0391   -1.7709    3.0578 C   0  0  0  0  0
    7.8480   -1.0604    3.2358 C   0  0  0  0  0
    7.6991    0.2245    2.7092 C   0  0  0  0  0
    9.2334   -3.0433    3.5259 O   0  0  0  0  0
    8.0708   -3.8090    3.8208 C   0  0  0  0  0
   11.3317   -1.7043    2.1271 O   0  0  0  0  0
   11.8953   -2.4274    3.2189 C   0  0  0  0  0
    0.3057   -0.8928   -0.0580 H   0  0  0  0  0
    0.3334    0.6435   -0.9381 H   0  0  0  0  0
    0.4137    0.6246    0.8454 H   0  0  0  0  0
    2.4416    2.2323   -0.1269 H   0  0  0  0  0
    4.8317   -2.1544   -0.2473 H   0  0  0  0  0
    2.3590   -2.0823   -0.1673 H   0  0  0  0  0
    7.0795   -0.4698   -0.2473 H   0  0  0  0  0
    4.9745    4.0180   -1.2597 H   0  0  0  0  0
    4.5772    4.1068    0.4640 H   0  0  0  0  0
    6.6935    5.3834   -0.3762 H   0  0  0  0  0
    6.8370    4.4641    1.1057 H   0  0  0  0  0
    8.7017    4.1290   -0.3577 H   0  0  0  0  0
    8.6412    1.7032   -0.7324 H   0  0  0  0  0
    7.8993    2.7712    2.0681 H   0  0  0  0  0
    9.5041    2.7151    1.3848 H   0  0  0  0  0
   10.7446    0.5587    1.2393 H   0  0  0  0  0
    7.0108   -1.4753    3.7877 H   0  0  0  0  0
    6.7568    0.7511    2.8602 H   0  0  0  0  0
    8.3929   -4.8330    4.0334 H   0  0  0  0  0
    7.3906   -3.8433    2.9649 H   0  0  0  0  0
    7.5662   -3.4314    4.7148 H   0  0  0  0  0
   11.6407   -3.4889    3.1407 H   0  0  0  0  0
   11.6065   -2.0209    4.1938 H   0  0  0  0  0
   12.9858   -2.3465    3.1419 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  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 17  2  0  0  0
 16 21  1  0  0  0
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 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96559

>  <PubChem CID>
9929424

>  <Formula>
C21H24N2O2

>  <Molecular Weight>
336.435000

>  <IUPAC Name>
1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C21H24N2O2/c1-13-4-6-17-16(10-13)15-8-9-22-18(21(15)23-17)11-14-5-7-19(24-2)20(12-14)25-3/h4-7,10,12,18,22-23H,8-9,11H2,1-3H3

>  <InChI Key>
GDAJGLDMCDMPIR-UHFFFAOYSA-N

