
 MLS000056228

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3416    0.7388   -0.3246 C   0  0  0  0  0
    2.7071    0.5951    0.1951 N   0  0  0  0  0
    3.4161   -0.5982   -0.3170 C   0  0  0  0  0
    2.8333   -1.9224    0.1187 C   0  0  0  0  0
    2.2253   -2.2469    1.3169 C   0  0  0  0  0
    1.7868   -3.6019    1.3561 C   0  0  0  0  0
    2.0948   -4.2754    0.1957 C   0  0  0  0  0
    2.9011   -3.2756   -0.9323 S   0  0  0  0  0
    3.4771    1.7546   -0.0588 C   0  0  0  0  0
    4.5994    2.1000    0.7291 C   0  0  0  0  0
    5.2178    1.4923    1.8775 C   0  0  0  0  0
    6.3173    2.1923    2.3239 C   0  0  0  0  0
    6.6083    3.5877    1.3807 S   0  0  0  0  0
    5.2664    3.2628    0.3784 C   0  0  0  0  0
    4.9529    4.0963   -0.6271 N   0  0  0  0  0
    3.8710    3.6915   -1.2923 C   0  0  0  0  0
    3.1328    2.5930   -1.0693 N   0  0  0  0  0
    0.8674    1.6485    0.0628 H   0  0  0  0  0
    0.7166   -0.0964    0.0084 H   0  0  0  0  0
    1.3149    0.7570   -1.4210 H   0  0  0  0  0
    4.4591   -0.6022    0.0285 H   0  0  0  0  0
    3.4530   -0.5510   -1.4152 H   0  0  0  0  0
    2.0846   -1.5325    2.1197 H   0  0  0  0  0
    1.2718   -4.0589    2.1926 H   0  0  0  0  0
    1.8848   -5.3081   -0.0461 H   0  0  0  0  0
    4.8597    0.5833    2.3460 H   0  0  0  0  0
    6.9614    1.9560    3.1607 H   0  0  0  0  0
    3.5476    4.3241   -2.1138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
MLS000056228

>  <PubChem CID>
2524807

>  <Formula>
C12H11N3S2

>  <Molecular Weight>
261.361000

>  <IUPAC Name>
N-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CC=CS1)C2=C3C=CSC3=NC=N2

>  <Isomeric SMILES>
CN(CC1=CC=CS1)C2=C3C=CSC3=NC=N2

>  <InChI Std. ID>
InChI=1S/C12H11N3S2/c1-15(7-9-3-2-5-16-9)11-10-4-6-17-12(10)14-8-13-11/h2-6,8H,7H2,1H3

>  <InChI Key>
AKRBRYDOJWGQRX-UHFFFAOYSA-N

