
 VU0152100

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.5982   -0.7179    2.3509 C   0  0  0  0  0
    4.9770   -0.5828    0.9888 C   0  0  0  0  0
    4.8133   -1.7368    0.2038 C   0  0  0  0  0
    4.2167   -1.6557   -1.0484 C   0  0  0  0  0
    3.7783   -0.5088   -1.5962 N   0  0  0  0  0
    3.9416    0.5865   -0.8276 C   0  0  0  0  0
    4.5186    0.6479    0.4389 C   0  0  0  0  0
    4.4937    2.0095    0.9165 C   0  0  0  0  0
    3.8791    2.8906    0.0419 C   0  0  0  0  0
    3.3917    2.0934   -1.3902 S   0  0  0  0  0
    3.6426    4.3157    0.2362 C   0  0  0  0  0
    4.1784    4.9705    1.1316 O   0  0  0  0  0
    2.7325    4.9010   -0.6183 N   0  0  0  0  0
    2.2725    6.2486   -0.4017 C   0  0  0  0  0
    1.1749    6.6072   -1.3648 C   0  0  0  0  0
   -0.1479    6.2285   -1.1047 C   0  0  0  0  0
   -1.1636    6.5484   -2.0083 C   0  0  0  0  0
   -0.8784    7.2433   -3.1853 C   0  0  0  0  0
    0.4395    7.6106   -3.4562 C   0  0  0  0  0
    1.4601    7.2897   -2.5536 C   0  0  0  0  0
   -1.9641    7.4952   -3.9777 O   0  0  0  0  0
   -1.7286    8.2190   -5.1787 C   0  0  0  0  0
    4.9818    2.4100    2.1154 N   0  0  0  0  0
    4.0445   -2.9031   -1.8667 C   0  0  0  0  0
    5.8180   -1.7625    2.5950 H   0  0  0  0  0
    4.9136   -0.3393    3.1165 H   0  0  0  0  0
    6.5400   -0.1627    2.3922 H   0  0  0  0  0
    5.1420   -2.7033    0.5778 H   0  0  0  0  0
    2.2618    4.3201   -1.3010 H   0  0  0  0  0
    3.1258    6.9296   -0.5022 H   0  0  0  0  0
    1.9150    6.3392    0.6314 H   0  0  0  0  0
   -0.3974    5.6844   -0.1961 H   0  0  0  0  0
   -2.1879    6.2540   -1.7931 H   0  0  0  0  0
    0.7097    8.1461   -4.3601 H   0  0  0  0  0
    2.4829    7.5794   -2.7854 H   0  0  0  0  0
   -2.6887    8.3410   -5.6891 H   0  0  0  0  0
   -1.0634    7.6651   -5.8493 H   0  0  0  0  0
   -1.3347    9.2185   -4.9665 H   0  0  0  0  0
    5.6348    1.8569    2.6567 H   0  0  0  0  0
    5.0408    3.4113    2.3250 H   0  0  0  0  0
    3.5515   -3.6816   -1.2756 H   0  0  0  0  0
    5.0191   -3.2693   -2.2033 H   0  0  0  0  0
    3.4255   -2.7081   -2.7485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  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
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
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 23 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
VU0152100

>  <PubChem CID>
864492

>  <Formula>
C18H19N3O2S

>  <Molecular Weight>
341.429000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22)

>  <InChI Key>
MDNWGCQSCGNTKH-UHFFFAOYSA-N

