
 VU0152099

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.9863   -1.9405   -1.4186 C   0  0  0  0  0
    3.0285   -1.7196   -0.3582 C   0  0  0  0  0
    3.3048   -2.7631    0.5424 C   0  0  0  0  0
    4.2591   -2.5977    1.5383 C   0  0  0  0  0
    4.9698   -1.4707    1.7126 N   0  0  0  0  0
    4.6914   -0.4822    0.8400 C   0  0  0  0  0
    3.7642   -0.5106   -0.1990 C   0  0  0  0  0
    3.7774    0.7562   -0.8934 C   0  0  0  0  0
    4.6856    1.6642   -0.3720 C   0  0  0  0  0
    5.5251    0.9921    0.9589 S   0  0  0  0  0
    4.9553    3.0254   -0.8266 C   0  0  0  0  0
    4.3395    3.5630   -1.7473 O   0  0  0  0  0
    5.9586    3.6964   -0.1601 N   0  0  0  0  0
    6.2690    5.0761   -0.4339 C   0  0  0  0  0
    7.6433    5.4180    0.0775 C   0  0  0  0  0
    7.8108    5.9810    1.3531 C   0  0  0  0  0
    9.0948    6.2496    1.7800 C   0  0  0  0  0
   10.1927    5.9728    1.0002 C   0  0  0  0  0
   10.0703    5.4077   -0.2497 C   0  0  0  0  0
    8.7810    5.1253   -0.7111 C   0  0  0  0  0
   11.3605    6.3139    1.6073 O   0  0  0  0  0
   10.8711    6.8514    2.8532 C   0  0  0  0  0
    9.4344    6.7977    2.9775 O   0  0  0  0  0
    2.9942    1.0563   -1.9536 N   0  0  0  0  0
    4.5430   -3.7272    2.4862 C   0  0  0  0  0
    1.5565   -2.9462   -1.3622 H   0  0  0  0  0
    2.4301   -1.8281   -2.4125 H   0  0  0  0  0
    1.1680   -1.2243   -1.2969 H   0  0  0  0  0
    2.7721   -3.7078    0.4649 H   0  0  0  0  0
    6.3775    3.2520    0.6469 H   0  0  0  0  0
    5.5065    5.6964    0.0513 H   0  0  0  0  0
    6.2013    5.2706   -1.5106 H   0  0  0  0  0
    6.9638    6.2042    1.9934 H   0  0  0  0  0
   10.9443    5.1881   -0.8522 H   0  0  0  0  0
    8.6570    4.6708   -1.6930 H   0  0  0  0  0
   11.3163    6.2845    3.6788 H   0  0  0  0  0
   11.1903    7.8971    2.9327 H   0  0  0  0  0
    2.3271    0.4268   -2.3798 H   0  0  0  0  0
    3.0486    1.9750   -2.4023 H   0  0  0  0  0
    3.6280   -4.0229    3.0088 H   0  0  0  0  0
    5.2818   -3.4296    3.2376 H   0  0  0  0  0
    4.9403   -4.5875    1.9389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  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 24  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 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  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 23  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
VU0152099

>  <PubChem CID>
1541501

>  <Formula>
C18H17N3O3S

>  <Molecular Weight>
355.412000

>  <IUPAC Name>
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC4=C(C=C3)OCO4)N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC4=C(C=C3)OCO4)N)C

>  <InChI Std. ID>
InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)

>  <InChI Key>
AZOGCTMOKNTHIU-UHFFFAOYSA-N

