
 aspirin

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6874    1.2459   -0.8456 C   0  0  0  0  0
    3.1381    1.5678   -1.0502 C   0  0  0  0  0
    3.5613    2.3290   -1.9099 O   0  0  0  0  0
    3.8938    0.8507   -0.1290 O   0  0  0  0  0
    5.2873    1.0161   -0.1747 C   0  0  0  0  0
    5.8314    2.2871    0.0421 C   0  0  0  0  0
    7.2149    2.4541    0.0775 C   0  0  0  0  0
    8.0541    1.3534   -0.0834 C   0  0  0  0  0
    7.5116    0.0813   -0.2881 C   0  0  0  0  0
    6.1198   -0.1021   -0.3368 C   0  0  0  0  0
    5.5421   -1.4555   -0.5522 C   0  0  0  0  0
    4.3700   -1.7755   -0.4976 O   0  0  0  0  0
    6.4840   -2.3713   -0.8563 O   0  0  0  0  0
    1.4642    0.2651   -1.2712 H   0  0  0  0  0
    1.0754    2.0054   -1.3409 H   0  0  0  0  0
    1.4448    1.2646    0.2205 H   0  0  0  0  0
    5.1836    3.1488    0.1775 H   0  0  0  0  0
    7.6373    3.4437    0.2340 H   0  0  0  0  0
    9.1333    1.4835   -0.0478 H   0  0  0  0  0
    8.1881   -0.7628   -0.4028 H   0  0  0  0  0
    5.9720   -3.1956   -0.9952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
M  END

>  <Chemical Name>
aspirin

>  <PubChem CID>
2244

>  <Formula>
C9H8O4

>  <Molecular Weight>
180.159000

>  <IUPAC Name>
2-acetyloxybenzoic acid

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

>  <Isomeric SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

>  <InChI Key>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

