acetsali
  -OEChem-04011413272D

 13 13  0     0  0  0  0  0  0999 V2000
    3.4641   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
CC(=O)Oc1ccccc1C(=O)O

> <NrHvyAtom>
13

> <NrHetAtom>
4

> <MolWt>
180.16

> <MF>
C9H8O4

> <PSA>
63.60

> <IUPAC name (OpenEye)>
2-acetoxybenzoic acid

$$$$
acyclovi
  -OEChem-04011413272D

 16 17  0     0  0  0  0  0  0999 V2000
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
c1nc2c(=O)[nH]c(nc2n1COCCO)N

> <NrHvyAtom>
16

> <NrHetAtom>
8

> <MolWt>
225.20

> <MF>
C8H11N5O3

> <PSA>
119.05

> <IUPAC name (OpenEye)>
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one

$$$$
alprenol
  -OEChem-04011413272D

 18 18  0     1  0  0  0  0  0999 V2000
    5.1918   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -5.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -3.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -2.0025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5988   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
CC(C)NCC(COc1ccccc1CC=C)O

> <NrHvyAtom>
18

> <NrHetAtom>
3

> <MolWt>
249.35

> <MF>
C15H23NO2

> <PSA>
41.49

> <IUPAC name (OpenEye)>
1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol

$$$$
aminopy
  -OEChem-04011413272D

 17 18  0     0  0  0  0  0  0999 V2000
    1.5883   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    4.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
Cc1c(c(=O)n(n1C)c2ccccc2)N(C)C

> <NrHvyAtom>
17

> <NrHetAtom>
4

> <MolWt>
231.29

> <MF>
C13H17N3O

> <PSA>
30.17

> <IUPAC name (OpenEye)>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-pyrazol-3-one

$$$$
atenolol
  -OEChem-04011413272D

 19 19  0     1  0  0  0  0  0999 V2000
    6.9311    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    1.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.9950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5995    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
CC(C)NCC(COc1ccc(cc1)CC(=O)N)O

> <NrHvyAtom>
19

> <NrHetAtom>
5

> <MolWt>
266.34

> <MF>
C14H22N2O3

> <PSA>
84.58

> <IUPAC name (OpenEye)>
2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide

$$$$
caffeine
  -OEChem-04011413272D

 14 15  0     0  0  0  0  0  0999 V2000
    2.1349    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <SMILES (OpenEye)>
Cn1cnc2c1c(=O)n(c(=O)n2C)C

> <NrHvyAtom>
14

> <NrHetAtom>
6

> <MolWt>
194.19

> <MF>
C8H10N4O2

> <PSA>
61.82

> <IUPAC name (OpenEye)>
1,3,7-trimethylpurine-2,6-dione

$$$$
