
 VU0152123

 50 52  0  0  0  0  0  0  0  0999 V2000
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    1.9372   -0.2719    0.3885 C   0  0  0  0  0
    2.5596   -1.4905    0.7066 C   0  0  0  0  0
    3.9071   -1.5163    1.0205 C   0  0  0  0  0
    4.7092   -0.4430    1.0421 N   0  0  0  0  0
    4.0924    0.7161    0.7410 C   0  0  0  0  0
    2.7459    0.8999    0.4324 C   0  0  0  0  0
    2.4885    2.3022    0.2101 C   0  0  0  0  0
    3.6273    3.0879    0.2687 C   0  0  0  0  0
    4.9964    2.1539    0.6921 S   0  0  0  0  0
    3.7358    4.5226    0.0367 C   0  0  0  0  0
    2.7655    5.2805    0.0371 O   0  0  0  0  0
    5.0032    4.9897   -0.2368 N   0  0  0  0  0
    5.2356    6.3583   -0.6214 C   0  0  0  0  0
    6.6629    6.5537   -1.0541 C   0  0  0  0  0
    7.0219    6.4174   -2.4005 C   0  0  0  0  0
    8.3538    6.5648   -2.7940 C   0  0  0  0  0
    9.3495    6.8275   -1.8515 C   0  0  0  0  0
    8.9991    6.9636   -0.5084 C   0  0  0  0  0
    7.6643    6.8223   -0.1117 C   0  0  0  0  0
   10.6118    6.9427   -2.3654 O   0  0  0  0  0
   11.6834    6.8634   -1.4336 C   0  0  0  0  0
    1.2661    2.8205   -0.0641 N   0  0  0  0  0
    4.4248   -2.7675    1.3056 O   0  0  0  0  0
    5.8155   -2.7906    1.6552 C   0  0  0  0  0
    6.0303   -4.0330    2.5168 C   0  0  0  0  0
    6.6721   -2.8766    0.3941 C   0  0  0  0  0
    0.1141   -1.2974   -0.1541 H   0  0  0  0  0
    0.3186    0.2815   -0.9057 H   0  0  0  0  0
   -0.1135    0.1623    0.8259 H   0  0  0  0  0
    1.9997   -2.4213    0.6990 H   0  0  0  0  0
    5.7667    4.3265   -0.2875 H   0  0  0  0  0
    4.9919    7.0066    0.2281 H   0  0  0  0  0
    4.5454    6.6224   -1.4315 H   0  0  0  0  0
    6.2685    6.1945   -3.1531 H   0  0  0  0  0
    8.6204    6.4625   -3.8432 H   0  0  0  0  0
    9.7380    7.1866    0.2537 H   0  0  0  0  0
    7.4103    6.9240    0.9416 H   0  0  0  0  0
   12.6183    6.8465   -2.0016 H   0  0  0  0  0
   11.6316    5.9388   -0.8490 H   0  0  0  0  0
   11.7063    7.7423   -0.7822 H   0  0  0  0  0
    0.4109    2.3340    0.1803 H   0  0  0  0  0
    1.1464    3.8384   -0.0593 H   0  0  0  0  0
    6.1001   -1.9227    2.2631 H   0  0  0  0  0
    5.7469   -4.9427    1.9756 H   0  0  0  0  0
    5.3989   -3.9893    3.4110 H   0  0  0  0  0
    7.0745   -4.1224    2.8321 H   0  0  0  0  0
    6.3910   -3.7459   -0.2108 H   0  0  0  0  0
    7.7351   -2.9521    0.6434 H   0  0  0  0  0
    6.5323   -1.9965   -0.2416 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
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 11 12  2  0  0  0
 13 14  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 27 50  1  0  0  0
M  END

>  <Chemical Name>
VU0152123

>  <PubChem CID>
45142475

>  <Formula>
C20H23N3O3S

>  <Molecular Weight>
385.482000

>  <IUPAC Name>
3-amino-N-[(4-methoxyphenyl)methyl]-4-methyl-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H23N3O3S/c1-11(2)26-15-9-12(3)16-17(21)18(27-20(16)23-15)19(24)22-10-13-5-7-14(25-4)8-6-13/h5-9,11H,10,21H2,1-4H3,(H,22,24)

>  <InChI Key>
ACJPDFWRUGERFT-UHFFFAOYSA-N

