
 CHEMBL96827

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.7718    4.2900    5.6176 C   0  0  0  0  0
    7.6313    5.5271    4.9323 O   0  0  0  0  0
    7.0754    5.4701    3.6785 C   0  0  0  0  0
    7.3847    6.5279    2.8067 C   0  0  0  0  0
    6.8523    6.5320    1.5140 C   0  0  0  0  0
    5.9645    5.5274    1.0950 C   0  0  0  0  0
    5.6355    4.4985    1.9810 C   0  0  0  0  0
    6.1930    4.4664    3.2626 C   0  0  0  0  0
    5.3511    5.5919   -0.2882 C   0  0  0  0  0
    3.9645    6.2883   -0.3431 C   0  0  0  0  0
    4.0240    7.7279    0.0670 C   0  0  0  0  0
    4.0167    8.8217   -0.7722 C   0  0  0  0  0
    3.8453    8.6595   -2.2421 C   0  0  0  0  0
    3.9888    7.1727   -2.6524 C   0  0  0  0  0
    3.3757    6.2151   -1.7050 N   0  0  0  0  0
    4.1632    9.9845    0.0307 C   0  0  0  0  0
    4.2033    9.5564    1.3613 C   0  0  0  0  0
    4.0818    8.1828    1.3562 N   0  0  0  0  0
    4.3397   10.4403    2.4384 C   0  0  0  0  0
    4.4454   11.8031    2.1458 C   0  0  0  0  0
    4.4063   12.2534    0.8281 C   0  0  0  0  0
    4.2603   11.3630   -0.2402 C   0  0  0  0  0
    4.5449   13.9407    0.5061 Cl  0  0  0  0  0
    8.2383    7.4918    3.2823 O   0  0  0  0  0
    8.1608    8.7679    2.6580 C   0  0  0  0  0
    8.4218    4.4598    6.4813 H   0  0  0  0  0
    8.2470    3.5316    4.9863 H   0  0  0  0  0
    6.8054    3.9411    5.9938 H   0  0  0  0  0
    7.1062    7.3225    0.8129 H   0  0  0  0  0
    4.9458    3.7116    1.6826 H   0  0  0  0  0
    5.9064    3.6561    3.9250 H   0  0  0  0  0
    5.2588    4.5651   -0.6683 H   0  0  0  0  0
    6.0656    6.0879   -0.9581 H   0  0  0  0  0
    3.2777    5.7608    0.3311 H   0  0  0  0  0
    2.8461    9.0166   -2.5187 H   0  0  0  0  0
    4.5797    9.2636   -2.7859 H   0  0  0  0  0
    3.5222    7.0383   -3.6352 H   0  0  0  0  0
    5.0498    6.9299   -2.7862 H   0  0  0  0  0
    3.4786    5.2696   -2.0666 H   0  0  0  0  0
    4.0940    7.6011    2.1839 H   0  0  0  0  0
    4.3662   10.0856    3.4640 H   0  0  0  0  0
    4.5566   12.5132    2.9617 H   0  0  0  0  0
    4.2299   11.7238   -1.2630 H   0  0  0  0  0
    8.7244    9.4762    3.2733 H   0  0  0  0  0
    7.1276    9.1253    2.6039 H   0  0  0  0  0
    8.6238    8.7482    1.6663 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
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  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
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M  END

>  <Chemical Name>
CHEMBL96827

>  <PubChem CID>
10498508

>  <Formula>
C20H21ClN2O2

>  <Molecular Weight>
356.850000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=C(N3)C=CC(=C4)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=C(N3)C=CC(=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O2/c1-24-18-6-3-12(10-19(18)25-2)9-17-20-14(7-8-22-17)15-11-13(21)4-5-16(15)23-20/h3-6,10-11,17,22-23H,7-9H2,1-2H3

>  <InChI Key>
ILLZECXCYSSNDW-UHFFFAOYSA-N

