
 CHEMBL338696

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9842   -0.2007   -0.0081 C   0  0  0  0  0
    2.4293   -0.2078   -0.0020 N   0  0  0  0  0
    3.2058    0.9170    0.0263 C   0  0  0  0  0
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    5.1734    2.9157   -0.2980 N   0  0  0  0  0
    3.9372    3.2310    0.4664 C   0  0  0  0  0
    2.7443    2.3281    0.0681 C   0  0  0  0  0
    6.2565    3.8753   -0.0231 C   0  0  0  0  0
    5.9656    5.2873   -0.5502 C   0  0  0  0  0
    7.0998    6.2508   -0.1912 C   0  0  0  0  0
    6.7739    7.7198   -0.5066 C   0  0  0  0  0
    5.5609    8.3024    0.2007 C   0  0  0  0  0
    4.7549    9.2340   -0.4790 C   0  0  0  0  0
    3.6236    9.7789    0.1331 C   0  0  0  0  0
    3.2974    9.4039    1.4294 C   0  0  0  0  0
    4.0905    8.5057    2.1312 C   0  0  0  0  0
    5.2265    7.9655    1.5236 C   0  0  0  0  0
    2.2066    9.9165    2.0117 F   0  0  0  0  0
    7.9254    8.4936   -0.1693 O   0  0  0  0  0
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    3.2423   -1.3267   -0.0139 C   0  0  0  0  0
    0.5945   -1.2114   -0.1385 H   0  0  0  0  0
    0.6450    0.4262   -0.8370 H   0  0  0  0  0
    0.6400    0.2079    0.9465 H   0  0  0  0  0
    6.1106    1.5102    1.0212 H   0  0  0  0  0
    6.4208    1.2487   -0.7105 H   0  0  0  0  0
    4.1312    3.1369    1.5443 H   0  0  0  0  0
    3.6098    4.2597    0.2900 H   0  0  0  0  0
    1.9302    2.4603    0.7885 H   0  0  0  0  0
    2.3759    2.6184   -0.9224 H   0  0  0  0  0
    7.1753    3.5278   -0.5130 H   0  0  0  0  0
    6.4649    3.9148    1.0537 H   0  0  0  0  0
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    6.6344    7.8071   -1.5922 H   0  0  0  0  0
    5.0021    9.5357   -1.4953 H   0  0  0  0  0
    2.9958   10.4896   -0.3953 H   0  0  0  0  0
    3.8192    8.2300    3.1456 H   0  0  0  0  0
    5.8354    7.2681    2.0936 H   0  0  0  0  0
    7.7072    9.0377    0.6045 H   0  0  0  0  0
    6.6498   -1.4957   -0.0548 H   0  0  0  0  0
    6.1164   -3.9151   -0.0457 H   0  0  0  0  0
    3.7687   -4.6805   -0.0159 H   0  0  0  0  0
    1.9084   -3.0507    0.0048 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 26  1  0  0  0
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  4 21  1  0  0  0
  4  5  1  0  0  0
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  7 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL338696

>  <PubChem CID>
44351077

>  <Formula>
C22H25FN2O

>  <Molecular Weight>
352.453000

>  <IUPAC Name>
1-(4-fluorophenyl)-4-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)butan-1-ol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CCCC(C3=CC=C(C=C3)F)O)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)CCCC(C3=CC=C(C=C3)F)O)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H25FN2O/c1-24-20-6-3-2-5-18(20)19-15-25(14-12-21(19)24)13-4-7-22(26)16-8-10-17(23)11-9-16/h2-3,5-6,8-11,22,26H,4,7,12-15H2,1H3

>  <InChI Key>
ARHHDTLXUBIQJK-UHFFFAOYSA-N

