
 CHEMBL104384

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.9295   -5.9609 C   0  0  0  0  0
    3.8820    2.1691   -4.7175 N   0  0  0  0  0
    4.9480    2.7354   -3.8813 C   0  0  0  0  0
    5.1152    1.9641   -2.5669 C   0  0  0  0  0
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    6.7049    0.0498   -3.2209 C   0  0  0  0  0
    7.7898    0.8524   -3.5361 C   0  0  0  0  0
    8.8345    0.0520   -3.9249 N   0  0  0  0  0
    8.4602   -1.2651   -3.8707 C   0  0  0  0  0
    7.1549   -1.2964   -3.3952 C   0  0  0  0  0
    6.4721   -2.4496   -3.1990 N   0  0  0  0  0
    7.1054   -3.5752   -3.5807 C   0  0  0  0  0
    8.4104   -3.6147   -4.0617 C   0  0  0  0  0
    9.1386   -2.4335   -4.2015 C   0  0  0  0  0
    6.3020   -4.7143   -3.4655 N   0  0  0  0  0
    6.4684   -5.9111   -4.1215 C   0  0  0  0  0
    7.3662   -6.2072   -4.8996 O   0  0  0  0  0
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    3.7790   -8.4234   -4.9056 C   0  0  0  0  0
    3.3066   -8.7397   -3.6304 C   0  0  0  0  0
    3.8664   -8.1300   -2.5062 C   0  0  0  0  0
    4.8917   -7.1995   -2.6610 C   0  0  0  0  0
    5.4116   -6.6275   -1.5660 F   0  0  0  0  0
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    2.9259    2.5363   -6.5671 H   0  0  0  0  0
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    5.8955    2.7628   -4.4315 H   0  0  0  0  0
    5.9401    2.3940   -1.9864 H   0  0  0  0  0
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    5.1641   -0.0297   -1.7992 H   0  0  0  0  0
    4.3553   -1.1176   -3.9722 H   0  0  0  0  0
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    3.3226    0.3499   -5.6210 H   0  0  0  0  0
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    9.7403    0.3822   -4.2288 H   0  0  0  0  0
    8.8881   -4.5527   -4.3231 H   0  0  0  0  0
   10.1561   -2.4342   -4.5734 H   0  0  0  0  0
    5.4298   -4.5205   -2.9910 H   0  0  0  0  0
    5.1901   -7.2611   -6.0505 H   0  0  0  0  0
    3.3432   -8.8984   -5.7821 H   0  0  0  0  0
    2.5048   -9.4655   -3.5130 H   0  0  0  0  0
    3.5123   -8.3775   -1.5099 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL104384

>  <PubChem CID>
11121708

>  <Formula>
C20H21FN4O

>  <Molecular Weight>
352.413000

>  <IUPAC Name>
2-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4F

>  <Isomeric SMILES>
CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)NC(=O)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C20H21FN4O/c1-25-10-8-13(9-11-25)15-12-22-17-6-7-18(23-19(15)17)24-20(26)14-4-2-3-5-16(14)21/h2-7,12-13,22H,8-11H2,1H3,(H,23,24,26)

>  <InChI Key>
HUIKYZOZYAWSKD-UHFFFAOYSA-N

