
 SMR000073240

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.0737   -0.9427    0.0107 C   0  0  0  0  0
   -1.0100    0.2399    0.0180 C   0  0  0  0  0
   -0.1239    1.3801   -0.4656 C   0  0  0  0  0
    1.2383    1.0104   -0.1467 O   0  0  0  0  0
    1.2344   -0.3066    0.4200 C   0  0  0  0  0
   -0.2337    1.6166   -1.9846 C   0  0  0  0  0
    0.6629    2.7010   -2.3801 N   0  0  0  0  0
    0.7486    3.1074   -3.6645 C   0  0  0  0  0
   -0.0407    3.1057   -4.7942 C   0  0  0  0  0
    0.6224    3.6903   -5.8477 N   0  0  0  0  0
    1.7907    4.0429   -5.3385 C   0  0  0  0  0
    1.9249    3.7113   -4.0079 O   0  0  0  0  0
    2.8313    4.7041   -6.0811 C   0  0  0  0  0
    4.0809    5.0694   -5.6152 C   0  0  0  0  0
    4.8718    5.7118   -6.6140 C   0  0  0  0  0
    4.2003    5.8173   -7.8110 C   0  0  0  0  0
    2.6318    5.1433   -7.7267 S   0  0  0  0  0
   -1.3632    2.5991   -4.9425 C   0  0  0  0  0
   -2.4377    2.1638   -5.0310 N   0  0  0  0  0
   -0.3828   -1.7502    0.6796 H   0  0  0  0  0
    0.0065   -1.3482   -1.0044 H   0  0  0  0  0
   -1.3315    0.4393    1.0477 H   0  0  0  0  0
   -1.9086    0.0881   -0.5868 H   0  0  0  0  0
   -0.3577    2.3084    0.0683 H   0  0  0  0  0
    2.1051   -0.8639    0.0641 H   0  0  0  0  0
    1.3035   -0.2047    1.5085 H   0  0  0  0  0
   -1.2704    1.8677   -2.2314 H   0  0  0  0  0
    0.0514    0.7067   -2.5269 H   0  0  0  0  0
    1.5375    2.6853   -1.8502 H   0  0  0  0  0
    4.4158    4.8851   -4.6011 H   0  0  0  0  0
    5.8798    6.0779   -6.4612 H   0  0  0  0  0
    4.5531    6.2574   -8.7340 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 18 19  3  0  0  0
M  END

>  <Chemical Name>
SMR000073240

>  <PubChem CID>
2941904

>  <Formula>
C13H13N3O2S

>  <Molecular Weight>
275.326000

>  <IUPAC Name>
5-(oxolan-2-ylmethylamino)-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC1)CNC2=C(N=C(O2)C3=CC=CS3)C#N

>  <Isomeric SMILES>
C1CC(OC1)CNC2=C(N=C(O2)C3=CC=CS3)C#N

>  <InChI Std. ID>
InChI=1S/C13H13N3O2S/c14-7-10-12(15-8-9-3-1-5-17-9)18-13(16-10)11-4-2-6-19-11/h2,4,6,9,15H,1,3,5,8H2

>  <InChI Key>
AIPQAXWNBFJZCQ-UHFFFAOYSA-N

