Molecules8.sdf

8,9,10,11-tetrahydro-benzo[a]anthracene-8,9,10-triol
  Mrv2113 02112212372D          

 21 24  0  0  0  0            999 V2000
    5.3625    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  6  7  1  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
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
1

>  <Mol Weight>
280.32

>  <Formula>
C18H16O3

>  <Name>
8,9,10,11-tetrahydro-benzo[a]anthracene-8,9,10-triol

>  <Mol_ID>
701

>  <MolWeight>
280.32

>  <LogD>
2.02

$$$$
8,9-epoxyeicosatrienoic acid
  Mrv2113 02112212372D          

 23 23  0  0  0  0            999 V2000
   14.4003    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2568    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8278    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1134    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3988    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7145    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
  3  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <CdId>
2

>  <Mol Weight>
320.47

>  <Formula>
C20H32O3

>  <Name>
8,9-epoxyeicosatrienoic acid

>  <Mol_ID>
702

>  <MolWeight>
320.47

>  <LogD>
2.81

$$$$
8-(3-Chlorostyryl)caffeine
  Mrv2113 02112212372D          

 23 25  0  0  0  0            999 V2000
    4.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    2.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    1.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    0.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <CdId>
3

>  <Mol Weight>
330.77

>  <Formula>
C16H15ClN4O2

>  <Name>
8-(3-Chlorostyryl)caffeine

>  <Mol_ID>
703

>  <MolWeight>
330.77

>  <LogD>
2.62

$$$$
8-(4-Chlorophenylthio)-cAMP
  Mrv2113 02112212372D          

 30 34  0  0  0  0            999 V2000
    3.2755    6.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    6.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    4.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    4.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7995    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    4.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    4.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 30  2  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  6  2  0  0  0  0
  6 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  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  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1  15  -1
M  END
>  <CdId>
4

>  <Mol Weight>
470.80

>  <Formula>
C16H14ClN5O6PS

>  <Name>
8-(4-Chlorophenylthio)-cAMP

>  <Mol_ID>
704

>  <MolWeight>
470.80

>  <LogD>
-0.22

$$$$
8-(4-chlorophenylthio)adenosine-3,5-cyclic monophosphorothioate
  Mrv2113 02112212372D          

 31 35  0  0  0  0            999 V2000
    1.2079    4.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    4.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    1.4788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749    0.5991    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    1.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 31  2  2  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  6  2  0  0  0  0
 31  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 30  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
>  <CdId>
5

>  <Mol Weight>
493.79

>  <Formula>
C16H14ClN5NaO6PS

>  <Name>
8-(4-chlorophenylthio)adenosine-3,5-cyclic monophosphorothioate

>  <Mol_ID>
705

>  <MolWeight>
493.79

>  <LogD>
3.58

$$$$
8-(6-Aminohexyl)aminoadenosine 3:5-cyclic monophosphate
  Mrv2113 02112212372D          

 30 33  0  0  0  0            999 V2000
    0.0000    0.5832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    3.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    3.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    2.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    1.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.8245    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234    0.5986    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
  3  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 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <CdId>
6

>  <Mol Weight>
443.40

>  <Formula>
C16H26N7O6P

>  <Name>
8-(6-Aminohexyl)aminoadenosine 3:5-cyclic monophosphate

>  <Mol_ID>
706

>  <MolWeight>
443.40

>  <LogD>
-1.50

$$$$
8-(6-Aminohexyl)aminoadenosine 5-monophosphate
  Mrv2113 02112212372D          

 31 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    3.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9531    1.3526    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7500    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234    0.0154    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
  3  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 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <CdId>
7

>  <Mol Weight>
461.42

>  <Formula>
C16H28N7O7P

>  <Name>
8-(6-Aminohexyl)aminoadenosine 5-monophosphate

>  <Mol_ID>
707

>  <MolWeight>
461.41

>  <LogD>
-3.55

$$$$
8-(p-Sulfophenyl)theophylline
  Mrv2113 02112212372D          

 23 25  0  0  0  0            999 V2000
    7.5380    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  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  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <CdId>
8

>  <Mol Weight>
336.32

>  <Formula>
C13H12N4O5S

>  <Name>
8-(p-Sulfophenyl)theophylline

>  <Mol_ID>
708

>  <MolWeight>
336.32

>  <LogD>
-2.30

$$$$
8-Amino-cyclic Adenosine Diphosphate-ribose
  Mrv2113 02112212372D          

 36 40  0  0  0  0            999 V2000
    4.4397    4.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    4.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    3.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    2.4525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    1.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    1.4888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    2.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    4.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    7.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    6.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    6.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 28  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 29  2  0  0  0  0
  4  5  1  0  0  0  0
  5 32  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 35  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <CdId>
9

>  <Mol Weight>
556.32

>  <Formula>
C15H22N6O13P2

>  <Name>
8-Amino-cyclic Adenosine Diphosphate-ribose

>  <Mol_ID>
709

>  <MolWeight>
556.32

>  <LogD>
-8.10

$$$$
8-Azido-cyclic Adenosine Diphosphate-ribose
  Mrv2113 02112212372D          

 38 42  0  0  0  0            999 V2000
    2.9035    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    2.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    3.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    4.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    2.9896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    3.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    3.5508    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    4.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    4.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    5.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    4.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    2.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0636    2.3021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7910    1.8822    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.5211    1.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 38  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  2  0  0  0  0
 11 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  2  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  2  35   1  36  -1
M  END
>  <CdId>
10

>  <Mol Weight>
582.32

>  <Formula>
C15H20N8O13P2

>  <Name>
8-Azido-cyclic Adenosine Diphosphate-ribose

>  <Mol_ID>
710

>  <MolWeight>
582.32

>  <LogD>
-6.97

$$$$
8-bromo-cAMP
  Mrv2113 02112212372D          

 23 26  0  0  0  0            999 V2000
    7.0536    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.4530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.1675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3780    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    2.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    3.2577    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 23  2  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  6  2  0  0  0  0
  6 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  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  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  15  -1
M  END
>  <CdId>
11

>  <Mol Weight>
407.10

>  <Formula>
C10H10BrN5O6P

>  <Name>
8-bromo-cAMP

>  <Mol_ID>
711

>  <MolWeight>
407.10

>  <LogD>
-2.63

$$$$

  Mrv2113 02112212372D          

 24 27  0  0  0  0            999 V2000
    2.2500    2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0445    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.4915    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    1.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
12

>  <Mol Weight>
424.08

>  <Formula>
C10H9BrN4O8P

>  <Name>
8-bromo-cGMP

>  <Mol_ID>
712

>  <MolWeight>
423.07

>  <LogD>
-4.96

$$$$
8-Bromoadenosine 5-diphosphate
  Mrv2113 02112212372D          

 28 30  0  0  0  0            999 V2000
    5.0794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    1.3371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    2.7174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    3.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    3.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4916    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  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <CdId>
13

>  <Mol Weight>
506.10

>  <Formula>
C10H14BrN5O10P2

>  <Name>
8-Bromoadenosine 5-diphosphate

>  <Mol_ID>
713

>  <MolWeight>
506.10

>  <LogD>
-6.42

$$$$
8-Bromoguanosine 3',5'-cyclic monophosphate
  Mrv2113 02112212372D          

 24 27  0  0  0  0            999 V2000
    5.5128    4.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    2.6186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    3.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 24  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 23  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
14

>  <Mol Weight>
424.10

>  <Formula>
C10H11BrN5O7P

>  <Name>
8-Bromoguanosine 3',5'-cyclic monophosphate

>  <Mol_ID>
714

>  <MolWeight>
424.10

>  <LogD>
-2.73

$$$$
8-Bromoguanosine 5-monophosphate
  Mrv2113 02112212372D          

 25 27  0  0  0  0            999 V2000
    6.3907    4.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    2.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197    1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.3140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 25  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 24  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <CdId>
15

>  <Mol Weight>
442.12

>  <Formula>
C10H13BrN5O8P

>  <Name>
8-Bromoguanosine 5-monophosphate

>  <Mol_ID>
715

>  <MolWeight>
442.12

>  <LogD>
-4.78

$$$$
8-Cyclopentyl-1,3-dimethylxanthine
  Mrv2113 02112212372D          

 18 20  0  0  0  0            999 V2000
    5.5075    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  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  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
16

>  <Mol Weight>
248.29

>  <Formula>
C12H16N4O2

>  <Name>
8-Cyclopentyl-1,3-dimethylxanthine

>  <Mol_ID>
716

>  <MolWeight>
248.28

>  <LogD>
0.95

$$$$
8-Cyclopentyl-1,3-dipropylxanthine
  Mrv2113 02112212372D          

 22 24  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    3.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    3.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    6.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    5.4373    0.0000 C   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
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 15  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
 13 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
17

>  <Mol Weight>
304.39

>  <Formula>
C16H24N4O2

>  <Name>
8-Cyclopentyl-1,3-dipropylxanthine

>  <Mol_ID>
717

>  <MolWeight>
304.39

>  <LogD>
2.70

$$$$
8-cyclopentyltheophylline
  Mrv2113 02112212372D          

 18 20  0  0  0  0            999 V2000
    5.5075    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
18

>  <Mol Weight>
248.29

>  <Formula>
C12H16N4O2

>  <Name>
8-cyclopentyltheophylline

>  <Mol_ID>
718

>  <MolWeight>
248.28

>  <LogD>
0.96

$$$$
8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide
  Mrv2113 02112212372D          

 55 60  0  0  0  0            999 V2000
   11.9227    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1602    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    4.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    3.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    3.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    3.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    5.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    4.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1602    2.8579    0.0000 C   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 54  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 52  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 42  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  7 43  1  0  0  0  0
 43 50  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <CdId>
19

>  <Mol Weight>
814.60

>  <Formula>
C28H36N10O15P2

>  <Name>
8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide

>  <Mol_ID>
719

>  <MolWeight>
814.60

>  <LogD>
-9.13

$$$$
8-Hydroxy-1-vinyl-beta-carboline
  Mrv2113 02112212372D          

 16 18  0  0  0  0            999 V2000
    4.2081    2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    2.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  2  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  6  2  0  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
20

>  <Mol Weight>
210.24

>  <Formula>
C13H10N2O

>  <Name>
8-Hydroxy-1-vinyl-beta-carboline

>  <Mol_ID>
720

>  <MolWeight>
210.23

>  <LogD>
2.51

$$$$
8-Mercaptoguanosine
  Mrv2113 02112212372D          

 21 23  0  0  0  0            999 V2000
    4.8832    4.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    1.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    2.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  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 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
21

>  <Mol Weight>
315.30

>  <Formula>
C10H13N5O5S

>  <Name>
8-Mercaptoguanosine

>  <Mol_ID>
721

>  <MolWeight>
315.30

>  <LogD>
-2.49

$$$$
8-methoxymethyl-3-isobutyl-1-methylxanthine
  Mrv2113 02112212372D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    1.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4290    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 19  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
22

>  <Mol Weight>
265.31

>  <Formula>
C13H19N3O3

>  <Name>
8-methoxymethyl-3-isobutyl-1-methylxanthine

>  <Mol_ID>
722

>  <MolWeight>
265.31

>  <LogD>
0.72

$$$$
8-Phenyltheophylline
  Mrv2113 02112212372D          

 19 21  0  0  0  0            999 V2000
    5.8880    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    2.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  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  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
23

>  <Mol Weight>
256.26

>  <Formula>
C13H12N4O2

>  <Name>
8-Phenyltheophylline

>  <Mol_ID>
723

>  <MolWeight>
256.26

>  <LogD>
0.91

$$$$
8-quinolinol
  Mrv2113 02112212372D          

 11 12  0  0  0  0            999 V2000
    2.1435    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  2  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  6  2  0  0  0  0
  6 11  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  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
24

>  <Mol Weight>
145.16

>  <Formula>
C9H7NO

>  <Name>
8-quinolinol

>  <Mol_ID>
724

>  <MolWeight>
145.16

>  <LogD>
1.82

$$$$
8-Thiomethyladenosine 3' 5' cyclic monophosphate
  Mrv2113 02112212372D          

 24 27  0  0  0  0            999 V2000
    7.0536    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.4530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    2.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    3.9721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 24  2  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  6  2  0  0  0  0
  6 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  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  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
25

>  <Mol Weight>
375.30

>  <Formula>
C11H14N5O6PS

>  <Name>
8-Thiomethyladenosine 3' 5' cyclic monophosphate

>  <Mol_ID>
725

>  <MolWeight>
375.30

>  <LogD>
-3.35

$$$$
87y76
  Mrv2113 02112212372D          

 23 25  0  0  0  0            999 V2000
    3.8546    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
26

>  <Mol Weight>
313.36

>  <Formula>
C16H19N5O2

>  <Name>
87y76

>  <Mol_ID>
726

>  <MolWeight>
313.36

>  <LogD>
1.04

$$$$
9(S)-HETE
  Mrv2113 02112212372D          

 23 22  0  0  0  0            999 V2000
   14.2897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <CdId>
27

>  <Mol Weight>
320.47

>  <Formula>
C20H32O3

>  <Name>
9(S)-HETE

>  <Mol_ID>
727

>  <MolWeight>
320.47

>  <LogD>
2.54

$$$$
9(S)-HODE
  Mrv2113 02112212372D          

 21 20  0  0  0  0            999 V2000
    0.0000    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  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
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <CdId>
28

>  <Mol Weight>
296.45

>  <Formula>
C18H32O3

>  <Name>
9(S)-HODE

>  <Mol_ID>
728

>  <MolWeight>
296.45

>  <LogD>
2.53

$$$$
9(S)-HPODE
  Mrv2113 02112212372D          

 22 21  0  0  0  0            999 V2000
   12.1463    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.8876    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
  3  4  1  0  0  0  0
  4  5  1  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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
29

>  <Mol Weight>
312.45

>  <Formula>
C18H32O4

>  <Name>
9(S)-HPODE

>  <Mol_ID>
729

>  <MolWeight>
312.45

>  <LogD>
2.98

$$$$
9,10-EODE-leukotoxin A
  Mrv2113 02112212372D          

 21 21  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  9 11  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <CdId>
30

>  <Mol Weight>
296.45

>  <Formula>
C18H32O3

>  <Name>
9,10-EODE-leukotoxin A

>  <Mol_ID>
730

>  <MolWeight>
296.45

>  <LogD>
2.77

$$$$
9,10-octadecenoamide
  Mrv2113 02112212372D          

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607    0.0000    0.0000 N   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
  3  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 10  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <CdId>
31

>  <Mol Weight>
281.48

>  <Formula>
C18H35NO

>  <Name>
9,10-octadecenoamide

>  <Mol_ID>
731

>  <MolWeight>
281.48

>  <LogD>
5.98

$$$$
9,12-octadecadiynoic acid
  Mrv2113 02112212372D          

 20 19  0  0  0  0            999 V2000
    0.0000    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    2.4751    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <CdId>
32

>  <Mol Weight>
276.42

>  <Formula>
C18H28O2

>  <Name>
9,12-octadecadiynoic acid

>  <Mol_ID>
732

>  <MolWeight>
276.42

>  <LogD>
3.70

$$$$
9-(2-Tertahydropyranyl) Adenine
  Mrv2113 02112212372D          

 16 18  0  0  0  0            999 V2000
    0.0000    0.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  2  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  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  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
  7 11  1  0  0  0  0
 11 16  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
 15 16  1  0  0  0  0
M  END
>  <CdId>
33

>  <Mol Weight>
219.25

>  <Formula>
C10H13N5O

>  <Name>
9-(2-Tertahydropyranyl) Adenine

>  <Mol_ID>
733

>  <MolWeight>
219.25

>  <LogD>
0.59

$$$$
9-(3-phenylmethylamino)-1,2,3,4-tetrahydroacridine
  Mrv2113 02112212372D          

 22 25  0  0  0  0            999 V2000
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.1250    0.0000 C   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
  3 16  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  2  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
34

>  <Mol Weight>
288.39

>  <Formula>
C20H20N2

>  <Name>
9-(3-phenylmethylamino)-1,2,3,4-tetrahydroacridine

>  <Mol_ID>
734

>  <MolWeight>
288.39

>  <LogD>
3.33

$$$$
9-(4-hydroxy-2,6-dimethyl-phenyl)-3,7-dimethyl-nona-4,6,8-trienoic acid
  Mrv2113 02112212372D          

 22 22  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
35

>  <Mol Weight>
300.40

>  <Formula>
C19H24O3

>  <Name>
9-(4-hydroxy-2,6-dimethyl-phenyl)-3,7-dimethyl-nona-4,6,8-trienoic acid

>  <Mol_ID>
735

>  <MolWeight>
300.40

>  <LogD>
2.55

$$$$
9-amino-1,2,3,4-tetrahydroacridine
  Mrv2113 02112212372D          

 15 17  0  0  0  0            999 V2000
    2.1434    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  3  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 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
36

>  <Mol Weight>
198.27

>  <Formula>
C13H14N2

>  <Name>
9-amino-1,2,3,4-tetrahydroacridine

>  <Mol_ID>
736

>  <MolWeight>
198.27

>  <LogD>
1.25

$$$$
9-amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
  Mrv2113 02112212372D          

 20 20  0  0  0  0            999 V2000
    2.0625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <CdId>
37

>  <Mol Weight>
290.27

>  <Formula>
C11H18N2O7

>  <Name>
9-amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid

>  <Mol_ID>
737

>  <MolWeight>
290.27

>  <LogD>
-6.06

$$$$
9-bromo-phenazine-1-carboxylic acid (2-dimethylamino-ethyl)-amide
  Mrv2113 02112212372D          

 23 25  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.4751    0.0000 C   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  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 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
38

>  <Mol Weight>
373.25

>  <Formula>
C17H17BrN4O

>  <Name>
9-bromo-phenazine-1-carboxylic acid (2-dimethylamino-ethyl)-amide

>  <Mol_ID>
738

>  <MolWeight>
373.25

>  <LogD>
1.78

$$$$
9-deazainosine
  Mrv2113 02112212372D          

 19 21  0  0  0  0            999 V2000
    6.0863    2.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    2.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    2.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.3185    0.0000 C   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
  3  8  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
39

>  <Mol Weight>
267.24

>  <Formula>
C11H13N3O5

>  <Name>
9-deazainosine

>  <Mol_ID>
739

>  <MolWeight>
267.24

>  <LogD>
-2.40

$$$$
9-deoxy-9-amino-2-o-methyl-5-n-acetyl-alpha-d-neuraminic acid
  Mrv2113 02112212372D          

 22 22  0  0  0  0            999 V2000
    0.0000    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    0.7315    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
  3 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <CdId>
40

>  <Mol Weight>
322.31

>  <Formula>
C12H22N2O8

>  <Name>
9-deoxy-9-amino-2-o-methyl-5-n-acetyl-alpha-d-neuraminic acid

>  <Mol_ID>
740

>  <MolWeight>
322.31

>  <LogD>
-5.30

$$$$
9-DEOXYFORSKOLIN
  Mrv2113 02112212372D          

 28 30  0  0  0  0            999 V2000
    4.6310    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6670    0.0000 C   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 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <CdId>
41

>  <Mol Weight>
394.51

>  <Formula>
C22H34O6

>  <Name>
9-DEOXYFORSKOLIN

>  <Mol_ID>
741

>  <MolWeight>
394.51

>  <LogD>
1.95

$$$$
9-hydroxy aristolochic acid
  Mrv2113 02112212372D          

 26 29  0  0  0  0            999 V2000
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    3.9438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8964    4.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    4.4741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    3.9822    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
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 23  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
>  <CdId>
42

>  <Mol Weight>
357.27

>  <Formula>
C17H11NO8

>  <Name>
9-hydroxy aristolochic acid

>  <Mol_ID>
742

>  <MolWeight>
357.28

>  <LogD>
-0.74

$$$$
9-hydroxypropyladenine, s-isomer
  Mrv2113 02112212372D          

 14 15  0  0  0  0            999 V2000
    0.3698    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    2.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.7144    0.0000 C   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 14  1  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 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
M  END
>  <CdId>
43

>  <Mol Weight>
193.21

>  <Formula>
C8H11N5O

>  <Name>
9-hydroxypropyladenine, s-isomer

>  <Mol_ID>
743

>  <MolWeight>
193.21

>  <LogD>
-0.58

$$$$
[(3,7,11-trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid
  Mrv2113 02112212372D          

 24 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  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  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
  6 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <CdId>
44

>  <Mol Weight>
359.40

>  <Formula>
C17H30NO5P

>  <Name>
[(3,7,11-trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid

>  <Mol_ID>
744

>  <MolWeight>
359.40

>  <LogD>
-0.61

$$$$
[2,6-dimethyl-4-(2-o-tolyl-acetylamino)-benzenesulfonyl]-glycine
  Mrv2113 02112212372D          

 27 28  0  0  0  0            999 V2000
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  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  6  2  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <CdId>
45

>  <Mol Weight>
390.45

>  <Formula>
C19H22N2O5S

>  <Name>
[2,6-dimethyl-4-(2-o-tolyl-acetylamino)-benzenesulfonyl]-glycine

>  <Mol_ID>
745

>  <MolWeight>
390.45

>  <LogD>
-0.56

$$$$
[2-(3-{[6-(1-benzyl-propyl)-4-hydroxy-2-oxo-2h-pyran-3-yl]-cyclopropyl-methyl}-p
  Mrv2113 02112212372D          

 41 44  0  0  0  0            999 V2000
    3.5724    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8441    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.9519    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
  3  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
  3 11  1  0  0  0  0
 11 41  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 38  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 24 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <CdId>
46

>  <Mol Weight>
558.67

>  <Formula>
C33H38N2O6

>  <Name>
[2-(3-{[6-(1-benzyl-propyl)-4-hydroxy-2-oxo-2h-pyran-3-yl]-cyclopropyl-methyl}-p

>  <Mol_ID>
746

>  <MolWeight>
558.67

>  <LogD>
5.32

$$$$
[3-(4-{2'-[4-(3-dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-
  Mrv2113 02112212372D          

 44 49  0  0  0  0            999 V2000
   17.3430    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430    3.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0574    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6285    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9140    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4851    3.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695    2.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.9440    0.0000 C   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 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 31  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 44  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 35 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <CdId>
47

>  <Mol Weight>
588.76

>  <Formula>
C36H40N6O2

>  <Name>
[3-(4-{2'-[4-(3-dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-

>  <Mol_ID>
747

>  <MolWeight>
588.75

>  <LogD>
2.37

$$$$
[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-serine
  Mrv2113 02112212372D          

 22 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    5.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    4.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  2  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
48

>  <Mol Weight>
336.24

>  <Formula>
C11H17N2O8P

>  <Name>
[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-serine

>  <Mol_ID>
748

>  <MolWeight>
336.24

>  <LogD>
-7.27

$$$$
[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-acetic acid
  Mrv2113 02112212372D          

 26 28  0  0  0  0            999 V2000
    2.9685    8.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.4252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   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  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  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
 12 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <CdId>
49

>  <Mol Weight>
374.46

>  <Formula>
C19H22N2O4S

>  <Name>
[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-acetic acid

>  <Mol_ID>
749

>  <MolWeight>
374.45

>  <LogD>
-0.83

$$$$
[4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone
  Mrv2113 02112212372D          

 28 29  0  0  0  0            999 V2000
    8.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.0013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.0000    0.0000 C   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
  3  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 10  1  0  0  0  0
 10 25  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <CdId>
50

>  <Mol Weight>
448.38

>  <Formula>
C23H27BrFNO2

>  <Name>
[4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone

>  <Mol_ID>
750

>  <MolWeight>
448.37

>  <LogD>
4.39

$$$$
[[n-(benzyloxycarbonyl)amino]methyl]phosphate
  Mrv2113 02112212372D          

 16 16  0  0  0  0            999 V2000
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 16  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  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
51

>  <Mol Weight>
245.17

>  <Formula>
C9H12NO5P

>  <Name>
[[n-(benzyloxycarbonyl)amino]methyl]phosphate

>  <Mol_ID>
751

>  <MolWeight>
245.17

>  <LogD>
-1.90

$$$$
[dehydroxy-n-methyl-tyrosyl-prolinyl]-[4,4,5,5,5-pentafluoro-3-oxy-1-[3-indolyl]
  Mrv2113 02112212372D          

 40 43  0  0  0  0            999 V2000
    3.4824    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    6.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    7.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    8.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    8.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    8.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    7.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    4.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    2.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    3.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    5.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    4.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    4.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    1.7501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.5833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    1.1667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    0.0000    0.0000 F   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
  3  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 31 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 31 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 32 21  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <CdId>
52

>  <Mol Weight>
564.56

>  <Formula>
C28H29F5N4O3

>  <Name>
[dehydroxy-n-methyl-tyrosyl-prolinyl]-[4,4,5,5,5-pentafluoro-3-oxy-1-[3-indolyl]

>  <Mol_ID>
752

>  <MolWeight>
564.55

>  <LogD>
3.62

$$$$
[methylseleno]acetate
  Mrv2113 02112212372D          

  6  5  0  0  0  0            999 V2000
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
M  CHG  1   6  -1
M  END
>  <CdId>
53

>  <Mol Weight>
152.04

>  <Formula>
C3H5O2Se

>  <Name>
[methylseleno]acetate

>  <Mol_ID>
753

>  <MolWeight>
152.03

>  <LogD>
-3.73

$$$$
[methyltelluro]acetate
  Mrv2113 02112212372D          

  6  5  0  0  0  0            999 V2000
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
M  CHG  1   6  -1
M  END
>  <CdId>
54

>  <Mol Weight>
200.67

>  <Formula>
C3H5O2Te

>  <Name>
[methyltelluro]acetate

>  <Mol_ID>
754

>  <MolWeight>
200.67

>  <LogD>
-3.77

$$$$
[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate
  Mrv2113 02112212372D          

 25 26  0  0  0  0            999 V2000
    7.8375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7144    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.1269    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  9  2  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <CdId>
55

>  <Mol Weight>
363.31

>  <Formula>
C16H18N3O5P

>  <Name>
[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate

>  <Mol_ID>
755

>  <MolWeight>
363.31

>  <LogD>
0.79

$$$$
[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine
  Mrv2113 02112212372D          

 28 30  0  0  0  0            999 V2000
    2.4750    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    1.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    0.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383    0.5070    0.0000 C   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
  3  4  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <CdId>
56

>  <Mol Weight>
381.48

>  <Formula>
C21H27N5O2

>  <Name>
[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine

>  <Mol_ID>
756

>  <MolWeight>
381.48

>  <LogD>
-1.06

$$$$
a-134974
  Mrv2113 02112212372D          

 19 21  0  0  0  0            999 V2000
    5.6447    0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    2.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8325    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 19  1  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
 11 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
57

>  <Mol Weight>
375.17

>  <Formula>
C11H14IN5O2

>  <Name>
a-134974

>  <Mol_ID>
757

>  <MolWeight>
375.17

>  <LogD>
-2.76

$$$$
A-23187
  Mrv2113 02112212372D          

 38 42  0  0  0  0            999 V2000
    9.0774    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    2.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    3.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    3.4915    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
  3 35  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 34  2  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 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  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
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <CdId>
58

>  <Mol Weight>
523.63

>  <Formula>
C29H37N3O6

>  <Name>
A-23187

>  <Mol_ID>
758

>  <MolWeight>
523.63

>  <LogD>
2.32

$$$$
A-3
  Mrv2113 02112212372D          

 18 19  0  0  0  0            999 V2000
    0.7145    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
59

>  <Mol Weight>
284.76

>  <Formula>
C12H13ClN2O2S

>  <Name>
A-3

>  <Mol_ID>
759

>  <MolWeight>
284.76

>  <LogD>
-0.11

$$$$
A-77636 hydrochloride
  Mrv2113 02112212372D          

 24 28  0  0  0  0            999 V2000
    2.1478    3.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    2.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    1.6511    0.0000 C   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
  3 14  1  0  0  0  0
  3  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 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <CdId>
60

>  <Mol Weight>
329.44

>  <Formula>
C20H27NO3

>  <Name>
A-77636 hydrochloride

>  <Mol_ID>
760

>  <MolWeight>
329.44

>  <LogD>
1.56

$$$$
A-85380
  Mrv2113 02112212372D          

 12 13  0  0  0  0            999 V2000
    1.9917    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    2.0123    0.0000 N   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
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  1  9  1  0  0  0  0
  9 12  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
M  END
>  <CdId>
61

>  <Mol Weight>
164.21

>  <Formula>
C9H12N2O

>  <Name>
A-85380

>  <Mol_ID>
761

>  <MolWeight>
164.21

>  <LogD>
-2.15

$$$$
A-HYDROXYTRIAZOLAM
  Mrv2113 02112212372D          

 24 27  0  0  0  0            999 V2000
    6.3476    2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    0.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    2.7881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.0106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    1.2221    0.0000 N   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
  3 24  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  6  7  1  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 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
62

>  <Mol Weight>
359.21

>  <Formula>
C17H12Cl2N4O

>  <Name>
A-HYDROXYTRIAZOLAM

>  <Mol_ID>
762

>  <MolWeight>
359.21

>  <LogD>
2.81

$$$$
A-ZEARALENOL
  Mrv2113 02112212372D          

 23 25  0  0  0  0            999 V2000
    4.6825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
  2  3  1  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 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
63

>  <Mol Weight>
316.35

>  <Formula>
C18H20O5

>  <Name>
A-ZEARALENOL

>  <Mol_ID>
763

>  <MolWeight>
316.35

>  <LogD>
3.64

$$$$
A23187
  Mrv2113 02112212372D          

 38 42  0  0  0  0            999 V2000
    9.0774    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    2.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    3.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    3.4915    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 35  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 34  2  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 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  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
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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M  CHG  1  38  -1
M  END
>  <CdId>
64

>  <Mol Weight>
522.62

>  <Formula>
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>  <Name>
A23187

>  <Mol_ID>
764

>  <MolWeight>
522.62

>  <LogD>
2.32

$$$$
a79285
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M  END
>  <CdId>
65

>  <Mol Weight>
830.98

>  <Formula>
C44H56F2N8O6

>  <Name>
a79285

>  <Mol_ID>
765

>  <MolWeight>
830.97

>  <LogD>
4.34

$$$$
aa-861
  Mrv2113 02112212372D          

 24 24  0  0  0  0            999 V2000
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M  END
>  <CdId>
66

>  <Mol Weight>
326.44

>  <Formula>
C21H26O3

>  <Name>
aa-861

>  <Mol_ID>
766

>  <MolWeight>
326.43

>  <LogD>
5.39

$$$$
aadp+
  Mrv2113 02112212372D          

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67

>  <Mol Weight>
717.41

>  <Formula>
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>  <Name>
aadp+

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767

>  <MolWeight>
717.42

>  <LogD>
-12.59

$$$$
aaph
  Mrv2113 02112212372D          

 14 13  0  0  0  0            999 V2000
    3.5724    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <CdId>
68

>  <Mol Weight>
198.27

>  <Formula>
C8H18N6

>  <Name>
aaph

>  <Mol_ID>
768

>  <MolWeight>
198.27

>  <LogD>
-4.41

$$$$
AB-MECA
  Mrv2113 02112212372D          

 29 32  0  0  0  0            999 V2000
   10.6382    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    1.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589    2.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    0.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6760    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 10  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <CdId>
69

>  <Mol Weight>
399.41

>  <Formula>
C18H21N7O4

>  <Name>
AB-MECA

>  <Mol_ID>
769

>  <MolWeight>
399.41

>  <LogD>
-1.16

$$$$
abacavir
  Mrv2113 02112212372D          

 21 24  0  0  0  0            999 V2000
    4.8832    3.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  2  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  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 20  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  1  0  0  0  0
 13 19  1  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  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
70

>  <Mol Weight>
286.34

>  <Formula>
C14H18N6O

>  <Name>
abacavir

>  <Mol_ID>
770

>  <MolWeight>
286.34

>  <LogD>
0.38

$$$$
Abelcet
  Mrv2113 02112212372D          

 65 67  0  0  0  0            999 V2000
    6.8197    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    2.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    4.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    5.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    4.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0647    3.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4895    2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9550    6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1128    9.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488    8.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
 64  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 49 50  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 60  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END
>  <CdId>
71

>  <Mol Weight>
924.09

>  <Formula>
C47H73NO17

>  <Name>
Abelcet

>  <Mol_ID>
771

>  <MolWeight>
924.09

>  <LogD>
-2.31

$$$$
abt-702
  Mrv2113 02112212372D          

 30 34  0  0  0  0            999 V2000
    7.8375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3625    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2 18  2  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  6  2  0  0  0  0
  6 18  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <CdId>
72

>  <Mol Weight>
463.34

>  <Formula>
C22H19BrN6O

>  <Name>
abt-702

>  <Mol_ID>
772

>  <MolWeight>
463.34

>  <LogD>
4.01

$$$$
aca
  Mrv2113 02112212372D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  2  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
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <CdId>
73

>  <Mol Weight>
337.42

>  <Formula>
C21H23NO3

>  <Name>
aca

>  <Mol_ID>
773

>  <MolWeight>
337.42

>  <LogD>
2.81

$$$$
acacetin
  Mrv2113 02112212372D          

 21 23  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  9 21  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
74

>  <Mol Weight>
284.27

>  <Formula>
C16H12O5

>  <Name>
acacetin

>  <Mol_ID>
774

>  <MolWeight>
284.27

>  <LogD>
1.93

$$$$
acarbose
  Mrv2113 02112212372D          

 44 47  0  0  0  0            999 V2000
    4.2868    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 28  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <CdId>
75

>  <Mol Weight>
643.64

>  <Formula>
C25H45N3O16

>  <Name>
acarbose

>  <Mol_ID>
775

>  <MolWeight>
643.64

>  <LogD>
-8.49

$$$$
acea
  Mrv2113 02112212372D          

 25 24  0  0  0  0            999 V2000
   14.2897    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <CdId>
76

>  <Mol Weight>
365.99

>  <Formula>
C22H36ClNO

>  <Name>
acea

>  <Mol_ID>
776

>  <MolWeight>
365.99

>  <LogD>
6.67

$$$$
acebutolol
  Mrv2113 02112212372D          

 24 24  0  0  0  0            999 V2000
    8.2500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.0013    0.0000 C   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
  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 21  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <CdId>
77

>  <Mol Weight>
336.43

>  <Formula>
C18H28N2O4

>  <Name>
acebutolol

>  <Mol_ID>
777

>  <MolWeight>
336.43

>  <LogD>
-0.68

$$$$
aceclidine
  Mrv2113 02112212372D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.4128    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  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
M  END
>  <CdId>
78

>  <Mol Weight>
169.22

>  <Formula>
C9H15NO2

>  <Name>
aceclidine

>  <Mol_ID>
778

>  <MolWeight>
169.22

>  <LogD>
-1.48

$$$$
aceglatone
  Mrv2113 02112212372D          

 18 19  0  0  0  0            999 V2000
    5.9315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    1.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    2.1426    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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <CdId>
79

>  <Mol Weight>
258.18

>  <Formula>
C10H10O8

>  <Name>
aceglatone

>  <Mol_ID>
779

>  <MolWeight>
258.18

>  <LogD>
-0.88

$$$$
acemetacin
  Mrv2113 02112212372D          

 29 31  0  0  0  0            999 V2000
    0.7446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    4.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    3.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    4.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.7144    0.0000 C   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
  3 29  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 28  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <CdId>
80

>  <Mol Weight>
415.83

>  <Formula>
C21H18ClNO6

>  <Name>
acemetacin

>  <Mol_ID>
780

>  <MolWeight>
415.83

>  <LogD>
-0.28

$$$$
acephate
  Mrv2113 02112212372D          

 10  9  0  0  0  0            999 V2000
    0.0000    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    3.3000    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
81

>  <Mol Weight>
183.16

>  <Formula>
C4H10NO3PS

>  <Name>
acephate

>  <Mol_ID>
781

>  <MolWeight>
183.16

>  <LogD>
-0.33

$$$$
acetamide
  Mrv2113 02112212372D          

  4  3  0  0  0  0            999 V2000
    1.2375    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7144    0.0000 N   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
M  END
>  <CdId>
82

>  <Mol Weight>
59.07

>  <Formula>
C2H5NO

>  <Name>
acetamide

>  <Mol_ID>
782

>  <MolWeight>
59.07

>  <LogD>
-1.03

$$$$
acetaminophen
  Mrv2113 02112212372D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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 11  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
83

>  <Mol Weight>
151.16

>  <Formula>
C8H9NO2

>  <Name>
acetaminophen

>  <Mol_ID>
783

>  <MolWeight>
151.16

>  <LogD>
0.90

$$$$
acetaminosalol
  Mrv2113 02112212372D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7145    0.0000 C   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 20  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  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 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
84

>  <Mol Weight>
271.27

>  <Formula>
C15H13NO4

>  <Name>
acetaminosalol

>  <Mol_ID>
784

>  <MolWeight>
271.27

>  <LogD>
3.22

$$$$
acetanilide
  Mrv2113 02112212372D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
M  END
>  <CdId>
85

>  <Mol Weight>
135.17

>  <Formula>
C8H9NO

>  <Name>
acetanilide

>  <Mol_ID>
785

>  <MolWeight>
135.17

>  <LogD>
1.21

$$$$
acetarsol
  Mrv2113 02112212372D          

 15 15  0  0  0  0            999 V2000
    5.0014    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.4290    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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <CdId>
86

>  <Mol Weight>
275.09

>  <Formula>
C8H10AsNO5

>  <Name>
acetarsol

>  <Mol_ID>
786

>  <MolWeight>
275.09

>  <LogD>
-2.32

$$$$
acetazolamide
  Mrv2113 02112212372D          

 13 13  0  0  0  0            999 V2000
    5.0081    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    1.4924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  9  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <CdId>
87

>  <Mol Weight>
222.24

>  <Formula>
C4H6N4O3S2

>  <Name>
acetazolamide

>  <Mol_ID>
787

>  <MolWeight>
222.24

>  <LogD>
-2.08

$$$$
acetic acid n-[2-chloro-5-[6-ethyl-2,4-diamino-pyrimid-5-yl]-phenyl]-[benzyl-tri
  Mrv2113 02112212372D          

 33 35  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
  3 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 33 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
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 32 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <CdId>
88

>  <Mol Weight>
467.96

>  <Formula>
C23H26ClN7O2

>  <Name>
acetic acid n-[2-chloro-5-[6-ethyl-2,4-diamino-pyrimid-5-yl]-phenyl]-[benzyl-tri

>  <Mol_ID>
788

>  <MolWeight>
467.96

>  <LogD>
4.11

$$$$
acetoacetyl-coenzyme a
  Mrv2113 02112212372D          

 54 56  0  0  0  0            999 V2000
    0.0000    7.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    6.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.3062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    5.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691    3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1761    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081    5.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670    5.5554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0861    6.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    6.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116    2.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6512    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8260    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7397    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861    2.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3186    1.9765    0.0000 C   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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 11 13  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 54  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 54  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <CdId>
89

>  <Mol Weight>
851.61

>  <Formula>
C25H40N7O18P3S

>  <Name>
acetoacetyl-coenzyme a

>  <Mol_ID>
789

>  <MolWeight>
851.61

>  <LogD>
-11.92

$$$$
acetochlor
  Mrv2113 02112212372D          

 18 18  0  0  0  0            999 V2000
    4.9500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.2868    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
90

>  <Mol Weight>
269.77

>  <Formula>
C14H20ClNO2

>  <Name>
acetochlor

>  <Mol_ID>
790

>  <MolWeight>
269.77

>  <LogD>
3.50

$$$$
acetohexamide
  Mrv2113 02112212372D          

 22 23  0  0  0  0            999 V2000
    7.8594    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.4751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   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  9  2  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
91

>  <Mol Weight>
324.40

>  <Formula>
C15H20N2O4S

>  <Name>
acetohexamide

>  <Mol_ID>
791

>  <MolWeight>
324.39

>  <LogD>
0.87

$$$$
acetohydroxamic acid
  Mrv2113 02112212372D          

  5  4  0  0  0  0            999 V2000
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    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
M  END
>  <CdId>
92

>  <Mol Weight>
75.07

>  <Formula>
C2H5NO2

>  <Name>
acetohydroxamic acid

>  <Mol_ID>
792

>  <MolWeight>
75.07

>  <LogD>
-1.05

$$$$
acetyl coenzyme *a
  Mrv2113 02112212372D          

 51 53  0  0  0  0            999 V2000
    0.0000    7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.5305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.3062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    5.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316    3.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706    5.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295    5.5554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    6.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883    6.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    2.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4137    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9210    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5022    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7486    2.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811    1.9765    0.0000 C   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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 51  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 51  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <CdId>
93

>  <Mol Weight>
809.57

>  <Formula>
C23H38N7O17P3S

>  <Name>
acetyl coenzyme *a

>  <Mol_ID>
793

>  <MolWeight>
809.57

>  <LogD>
-12.14

$$$$
Acetyl pepstatin
  Mrv2113 02112212372D          

 45 44  0  0  0  0            999 V2000
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <CdId>
94

>  <Mol Weight>
643.82

>  <Formula>
C31H57N5O9

>  <Name>
Acetyl pepstatin

>  <Mol_ID>
794

>  <MolWeight>
643.82

>  <LogD>
-2.67

$$$$
Acetyl-Asp-Glu-Val-Asp 7-amido-4-methylcoumarin
  Mrv2113 02112212372D          

 48 49  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   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  2  0  0  0  0
  6  8  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 48  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 47  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <CdId>
95

>  <Mol Weight>
675.65

>  <Formula>
C30H37N5O13

>  <Name>
Acetyl-Asp-Glu-Val-Asp 7-amido-4-methylcoumarin

>  <Mol_ID>
795

>  <MolWeight>
675.65

>  <LogD>
-10.75

$$$$

  Mrv2113 02112212372D          

 11 10  0  0  0  0            999 V2000
    2.1435    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2869    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3020    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
96

>  <Mol Weight>
160.24

>  <Formula>
C8H18NO2

>  <Name>
Acetyl-beta-methylcholine

>  <Mol_ID>
796

>  <MolWeight>
161.24

>  <LogD>
-3.80

$$$$
acetyl-farnesyl-cysteine
  Mrv2113 02112212372D          

 25 24  0  0  0  0            999 V2000
    0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  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  1  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  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <CdId>
97

>  <Mol Weight>
367.55

>  <Formula>
C20H33NO3S

>  <Name>
acetyl-farnesyl-cysteine

>  <Mol_ID>
797

>  <MolWeight>
367.55

>  <LogD>
1.16

$$$$
acetyl-L-leucine
  Mrv2113 02112212372D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <CdId>
98

>  <Mol Weight>
173.21

>  <Formula>
C8H15NO3

>  <Name>
acetyl-L-leucine

>  <Mol_ID>
798

>  <MolWeight>
173.21

>  <LogD>
-2.54

$$$$
acetylcarnitine
  Mrv2113 02112212372D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7606    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.7309    0.0000 C   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  6  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  1  10   1
M  END
>  <CdId>
99

>  <Mol Weight>
190.22

>  <Formula>
C8H16NO4

>  <Name>
acetylcarnitine

>  <Mol_ID>
799

>  <MolWeight>
190.22

>  <LogD>
-3.41

$$$$
acetylcholine
  Mrv2113 02112212372D          

 10  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1731    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.3020    0.0000 C   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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <CdId>
100

>  <Mol Weight>
146.21

>  <Formula>
C7H16NO2

>  <Name>
acetylcholine

>  <Mol_ID>
800

>  <MolWeight>
146.21

>  <LogD>
-4.22

$$$$