
 CHEMBL94655

 46 49  0  0  0  0  0  0  0  0999 V2000
    8.2425    5.5273    5.6787 C   0  0  0  0  0
    7.4305    4.6117    4.9601 O   0  0  0  0  0
    7.0055    4.9546    3.7034 C   0  0  0  0  0
    7.3317    6.0881    2.9450 C   0  0  0  0  0
    6.8052    6.2219    1.6502 C   0  0  0  0  0
    5.9140    5.2761    1.1192 C   0  0  0  0  0
    5.5716    4.1665    1.8909 C   0  0  0  0  0
    6.1242    4.0061    3.1622 C   0  0  0  0  0
    5.3428    5.4623   -0.2699 C   0  0  0  0  0
    3.9713    6.1858   -0.3102 C   0  0  0  0  0
    4.0679    7.6240    0.1010 C   0  0  0  0  0
    4.0950    8.7161   -0.7431 C   0  0  0  0  0
    3.9385    8.5549   -2.2154 C   0  0  0  0  0
    4.0261    7.0625   -2.6206 C   0  0  0  0  0
    3.3747    6.1355   -1.6696 N   0  0  0  0  0
    4.2382    9.8795    0.0573 C   0  0  0  0  0
    4.3496   11.2579   -0.2069 C   0  0  0  0  0
    4.4725   12.1433    0.8668 C   0  0  0  0  0
    4.4797   11.7051    2.1830 C   0  0  0  0  0
    4.3631   10.3473    2.4538 C   0  0  0  0  0
    4.2473    9.4519    1.3888 C   0  0  0  0  0
    4.1147    8.0806    1.3904 N   0  0  0  0  0
    4.3720    9.9110    3.7198 F   0  0  0  0  0
    4.5882   13.4550    0.6164 F   0  0  0  0  0
    8.2125    7.0141    3.4393 O   0  0  0  0  0
    7.8616    8.3718    3.1783 C   0  0  0  0  0
    8.4202    5.1004    6.6705 H   0  0  0  0  0
    7.7306    6.4831    5.8263 H   0  0  0  0  0
    9.2193    5.6510    5.2019 H   0  0  0  0  0
    7.0945    7.0664    1.0289 H   0  0  0  0  0
    4.8938    3.4080    1.5080 H   0  0  0  0  0
    5.8683    3.1250    3.7475 H   0  0  0  0  0
    5.2446    4.4683   -0.7282 H   0  0  0  0  0
    6.0852    5.9931   -0.8805 H   0  0  0  0  0
    3.2750    5.6719    0.3644 H   0  0  0  0  0
    2.9589    8.9516   -2.5074 H   0  0  0  0  0
    4.7049    9.1270   -2.7496 H   0  0  0  0  0
    3.5564    6.9425   -3.6038 H   0  0  0  0  0
    5.0773    6.7783   -2.7518 H   0  0  0  0  0
    3.4352    5.1849   -2.0284 H   0  0  0  0  0
    4.3448   11.6383   -1.2239 H   0  0  0  0  0
    4.5726   12.4171    2.9948 H   0  0  0  0  0
    4.0896    7.5066    2.2242 H   0  0  0  0  0
    8.4120    8.9998    3.8858 H   0  0  0  0  0
    6.7927    8.5514    3.3345 H   0  0  0  0  0
    8.1657    8.6649    2.1686 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94655

>  <PubChem CID>
10618362

>  <Formula>
C20H20F2N2O2

>  <Molecular Weight>
358.389000

>  <IUPAC Name>
1-[(3,4-dimethoxyphenyl)methyl]-6,8-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=CC(=CC(=C4N3)F)F)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC2C3=C(CCN2)C4=CC(=CC(=C4N3)F)F)OC

>  <InChI Std. ID>
InChI=1S/C20H20F2N2O2/c1-25-17-4-3-11(8-18(17)26-2)7-16-20-13(5-6-23-16)14-9-12(21)10-15(22)19(14)24-20/h3-4,8-10,16,23-24H,5-7H2,1-2H3

>  <InChI Key>
HGPUOFMXABMTJJ-UHFFFAOYSA-N

