
 VU0152122

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.2793   -1.3890    0.8391 C   0  0  0  0  0
    2.8013    0.0361    1.0514 C   0  0  0  0  0
    3.9282    1.0483    0.8654 C   0  0  0  0  0
    3.3592    2.3557    0.9736 O   0  0  0  0  0
    4.2748    3.3626    0.7252 C   0  0  0  0  0
    5.5869    3.1034    0.8341 N   0  0  0  0  0
    6.3797    4.1639    0.5803 C   0  0  0  0  0
    5.9799    5.4512    0.2235 C   0  0  0  0  0
    4.5765    5.6762    0.1168 C   0  0  0  0  0
    3.7313    4.5917    0.3996 C   0  0  0  0  0
    3.9567    6.9862   -0.2815 C   0  0  0  0  0
    7.1440    6.2809    0.0244 C   0  0  0  0  0
    8.3432    5.6124    0.2183 C   0  0  0  0  0
    8.0676    3.9882    0.6790 S   0  0  0  0  0
    9.6950    6.1421    0.0624 C   0  0  0  0  0
    9.9203    7.2831   -0.3455 O   0  0  0  0  0
   10.7274    5.2918    0.4042 N   0  0  0  0  0
   12.1125    5.6944    0.3506 C   0  0  0  0  0
   12.5680    6.2808    1.6609 C   0  0  0  0  0
   13.1530    5.4760    2.6455 C   0  0  0  0  0
   13.5507    6.0311    3.8646 C   0  0  0  0  0
   13.3490    7.3869    4.1288 C   0  0  0  0  0
   12.7766    8.1969    3.1497 C   0  0  0  0  0
   12.3848    7.6452    1.9260 C   0  0  0  0  0
   13.7692    7.8089    5.3607 O   0  0  0  0  0
   13.1558    8.9967    5.8488 C   0  0  0  0  0
    7.0994    7.5858   -0.3278 N   0  0  0  0  0
    2.4582   -2.0933    1.0053 H   0  0  0  0  0
    4.0894   -1.6401    1.5306 H   0  0  0  0  0
    3.6439   -1.5297   -0.1836 H   0  0  0  0  0
    2.3801    0.1418    2.0587 H   0  0  0  0  0
    1.9824    0.2603    0.3571 H   0  0  0  0  0
    4.3792    0.9181   -0.1265 H   0  0  0  0  0
    4.6867    0.8935    1.6423 H   0  0  0  0  0
    2.6516    4.6953    0.3453 H   0  0  0  0  0
    2.8712    6.9012   -0.4004 H   0  0  0  0  0
    4.3621    7.3194   -1.2420 H   0  0  0  0  0
    4.1521    7.7434    0.4837 H   0  0  0  0  0
   10.4935    4.4139    0.8457 H   0  0  0  0  0
   12.2677    6.4126   -0.4628 H   0  0  0  0  0
   12.7018    4.8033    0.1078 H   0  0  0  0  0
   13.3058    4.4133    2.4738 H   0  0  0  0  0
   14.0085    5.3996    4.6219 H   0  0  0  0  0
   12.6294    9.2608    3.3017 H   0  0  0  0  0
   11.9296    8.2895    1.1748 H   0  0  0  0  0
   13.4492    9.1175    6.8959 H   0  0  0  0  0
   12.0630    8.9223    5.8152 H   0  0  0  0  0
   13.5080    9.8768    5.3019 H   0  0  0  0  0
    6.2599    8.1514   -0.3300 H   0  0  0  0  0
    7.9632    8.1267   -0.4257 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  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
VU0152122

>  <PubChem CID>
45142474

>  <Formula>
C20H23N3O3S

>  <Molecular Weight>
385.482000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=NC2=C(C(=C1)C)C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N

>  <Isomeric SMILES>
CCCOC1=NC2=C(C(=C1)C)C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N

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

>  <InChI Key>
KMJGONTWSLAKEV-UHFFFAOYSA-N

