
 VU0402471-1

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6149   -0.3613   -0.2542 C   0  0  0  0  0
    2.0822   -0.4136    0.0676 C   0  0  0  0  0
    2.6965   -1.6698    0.2122 C   0  0  0  0  0
    4.0527   -1.7599    0.5002 C   0  0  0  0  0
    4.8584   -0.6941    0.6454 N   0  0  0  0  0
    4.2499    0.5005    0.5099 C   0  0  0  0  0
    2.9036    0.7360    0.2430 C   0  0  0  0  0
    2.6600    2.1591    0.2006 C   0  0  0  0  0
    3.8008    2.9224    0.3926 C   0  0  0  0  0
    5.1647    1.9225    0.6598 S   0  0  0  0  0
    3.9167    4.3784    0.4086 C   0  0  0  0  0
    2.9509    5.1322    0.2932 O   0  0  0  0  0
    5.1929    4.8728    0.5721 N   0  0  0  0  0
    5.4988    6.2836    0.5365 C   0  0  0  0  0
    6.6732    6.5883    1.4223 C   0  0  0  0  0
    6.5993    6.3627    2.8060 C   0  0  0  0  0
    7.6954    6.6319    3.6288 C   0  0  0  0  0
    8.8753    7.1339    3.0805 C   0  0  0  0  0
    8.9578    7.3684    1.7090 C   0  0  0  0  0
    7.8616    7.0965    0.8940 C   0  0  0  0  0
    7.9671    7.3245   -0.4229 F   0  0  0  0  0
    1.4449    2.7197   -0.0101 N   0  0  0  0  0
    4.6956   -3.1108    0.6279 C   0  0  0  0  0
    0.2228   -1.3504   -0.5136 H   0  0  0  0  0
    0.4365    0.2915   -1.1142 H   0  0  0  0  0
    0.0548    0.0082    0.6101 H   0  0  0  0  0
    2.1136   -2.5798    0.0935 H   0  0  0  0  0
    5.9618    4.2146    0.5617 H   0  0  0  0  0
    4.6322    6.8748    0.8527 H   0  0  0  0  0
    5.7042    6.5390   -0.5086 H   0  0  0  0  0
    5.6844    5.9694    3.2463 H   0  0  0  0  0
    7.6278    6.4481    4.6986 H   0  0  0  0  0
    9.7283    7.3417    3.7214 H   0  0  0  0  0
    9.8695    7.7593    1.2683 H   0  0  0  0  0
    0.5769    2.2158    0.1263 H   0  0  0  0  0
    1.3346    3.7345    0.0787 H   0  0  0  0  0
    4.1253   -3.7433    1.3154 H   0  0  0  0  0
    5.7143   -3.0214    1.0194 H   0  0  0  0  0
    4.7447   -3.5959   -0.3518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 23  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 22  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 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
VU0402471-1

>  <PubChem CID>
44176127

>  <Formula>
C17H16FN3OS

>  <Molecular Weight>
329.393000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=CC=C3F)N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=CC=C3F)N)C

>  <InChI Std. ID>
InChI=1S/C17H16FN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-5-3-4-6-12(11)18/h3-7H,8,19H2,1-2H3,(H,20,22)

>  <InChI Key>
CGFVUNKRJXACED-UHFFFAOYSA-N

