
 VU0359480

 49 52  0  0  0  0  0  0  0  0999 V2000
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    0.9258    0.1357    0.1978 C   0  0  0  0  0
    1.2862   -1.2120    0.3666 C   0  0  0  0  0
    2.6213   -1.5693    0.3762 C   0  0  0  0  0
    3.6498   -0.7128    0.2933 N   0  0  0  0  0
    3.2814    0.5705    0.1190 C   0  0  0  0  0
    1.9854    1.0776    0.0446 C   0  0  0  0  0
    2.0395    2.5019   -0.1950 C   0  0  0  0  0
    3.3303    2.9967   -0.2995 C   0  0  0  0  0
    4.4822    1.7551   -0.0530 S   0  0  0  0  0
    3.7545    4.3593   -0.6099 C   0  0  0  0  0
    2.9643    5.2712   -0.8535 O   0  0  0  0  0
    5.1180    4.5629   -0.6485 N   0  0  0  0  0
    5.7287    5.8099   -1.0493 C   0  0  0  0  0
    6.7240    5.6128   -2.1631 C   0  0  0  0  0
    7.8661    6.4203   -2.2234 C   0  0  0  0  0
    8.7972    6.2954   -3.2541 C   0  0  0  0  0
    8.5905    5.3526   -4.2588 C   0  0  0  0  0
    7.4506    4.5575   -4.2216 C   0  0  0  0  0
    6.5160    4.6845   -3.1961 C   0  0  0  0  0
    7.2451    3.6563   -5.1904 F   0  0  0  0  0
    8.0816    7.3403   -1.2727 F   0  0  0  0  0
    0.9519    3.2951   -0.3323 N   0  0  0  0  0
    2.8878   -2.9177    0.4965 O   0  0  0  0  0
    4.1540   -3.2582   -0.0777 C   0  0  0  0  0
    4.1525   -4.7264   -0.4406 C   0  0  0  0  0
    5.0932   -5.5940    0.1108 C   0  0  0  0  0
    5.0879   -6.9298   -0.2830 C   0  0  0  0  0
    4.1488   -7.3650   -1.2099 C   0  0  0  0  0
    3.2504   -6.4409   -1.7124 C   0  0  0  0  0
    3.2365   -5.1391   -1.3568 N   0  0  0  0  0
   -1.1677   -0.3818    0.3584 H   0  0  0  0  0
   -0.7987    0.8612   -0.8428 H   0  0  0  0  0
   -0.7654    1.2477    0.9037 H   0  0  0  0  0
    0.5312   -1.9874    0.4615 H   0  0  0  0  0
    5.7225    3.7897   -0.4021 H   0  0  0  0  0
    6.2309    6.1941   -0.1548 H   0  0  0  0  0
    4.9731    6.5380   -1.3606 H   0  0  0  0  0
    9.6733    6.9363   -3.2672 H   0  0  0  0  0
    9.3015    5.2372   -5.0706 H   0  0  0  0  0
    5.6309    4.0545   -3.2192 H   0  0  0  0  0
    0.0083    2.9463   -0.4468 H   0  0  0  0  0
    1.0596    4.2750   -0.6099 H   0  0  0  0  0
    4.9469   -3.0392    0.6480 H   0  0  0  0  0
    4.3505   -2.7040   -1.0059 H   0  0  0  0  0
    5.8246   -5.2416    0.8309 H   0  0  0  0  0
    5.8127   -7.6252    0.1299 H   0  0  0  0  0
    4.1179   -8.3985   -1.5349 H   0  0  0  0  0
    2.4958   -6.7283   -2.4386 H   0  0  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
VU0359480

>  <PubChem CID>
45142485

>  <Formula>
C22H18F2N4O2S

>  <Molecular Weight>
440.469000

>  <IUPAC Name>
3-amino-N-[(2,5-difluorophenyl)methyl]-4-methyl-6-(pyridin-2-ylmethoxy)thieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=C(C=CC(=C3)F)F)N)OCC4=CC=CC=N4

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=C(C=CC(=C3)F)F)N)OCC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H18F2N4O2S/c1-12-8-17(30-11-15-4-2-3-7-26-15)28-22-18(12)19(25)20(31-22)21(29)27-10-13-9-14(23)5-6-16(13)24/h2-9H,10-11,25H2,1H3,(H,27,29)

>  <InChI Key>
CUKMKQWVAZBNDY-UHFFFAOYSA-N

