Ligand.Info  04140404483D

 33 34  0  0  1  0            999 V2000
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    6.9261    0.6012   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -0.4657   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.2846   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9261    2.0479   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7093   -1.2903    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9346   -1.9304   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7194    1.1256    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1772    3.3966    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    4.2585    2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    3.9015    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    5.2301    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9807   -0.7368   -2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7023   -0.9524   -3.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  1  0  0  0  0
 29 31  4  0  0  0  0
 24 31  4  0  0  0  0
 22 32  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
> <ID>
1

> <FORMULA>
C23H20N4O6

> <WEIGHT>
448.43

> <SMILES>
Oc1ccc(cc1O)C=C(C#N)C(=O)NCCCNC(=O)C(=Cc2ccc(O)c(O)c2)C#N

> <NAME>
tyrphostin [bis-tyrphostin] 270-059

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 23 22  0  0  1  0            999 V2000
   10.4303   -8.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -6.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -5.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -3.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9262    6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4026    5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2080    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
2

> <FORMULA>
C20H37NO2

> <WEIGHT>
323.51

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)NCCO

> <NAME>
Anandamide (18:2, n-6)

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 22 23  0  0  1  0            999 V2000
    2.2484    5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    4.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -3.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -2.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4822   -1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5945   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
M  END
> <ID>
3

> <FORMULA>
C17H14N2O3

> <WEIGHT>
294.30

> <SMILES>
Oc1ccc(cc1O)C=C(C#N)C(=O)NCc2ccccc2

> <NAME>
tyrphostin [bis-tyrphostin] B42 270-168

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 25 24  0  0  1  0            999 V2000
   12.1199   -7.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156   -6.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5852   -6.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096   -4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8781   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4017    3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326    5.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0460    7.8175    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  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  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
> <ID>
4

> <FORMULA>
C22H39NO2

> <WEIGHT>
349.55

> <SMILES>
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO

> <NAME>
Anandamide (20:3, n-6)

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 21 21  0  0  1  0            999 V2000
    2.1611   -3.0529    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -2.1395   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -1.5144   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -3.0369   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -1.2477   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    0.1735   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    1.0287   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    2.4092    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    3.3610    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.1358    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.9315    0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    4.5668    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    5.6599    0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.4584   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -0.9479   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.7591   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -3.1093   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.5283   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -0.5932   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -2.3895   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -2.4060    1.2076 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
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  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  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
  7 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
  5 16  4  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <ID>
5

> <FORMULA>
C18H22N2O

> <WEIGHT>
282.38

> <SMILES>
CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C

> <NAME>
tyrphostin A9 #270-183

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 27 26  0  0  1  0            999 V2000
   13.8386   -7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471   -5.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480   -5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925    2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9545    3.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    5.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0185    4.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0257    5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3888    4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4163    5.9091    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  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  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <ID>
6

> <FORMULA>
C24H41NO2

> <WEIGHT>
375.59

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO

> <NAME>
Anandamide (22:4, n-6)

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 27 29  0  0  1  0            999 V2000
    1.0033   -3.5400    3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -2.7440    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -3.2596    0.6901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2791   -2.7445    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5144    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4426    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.8256   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.8639   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    2.0529   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    1.0080   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2733   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    2.6337   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    3.6875   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651    5.2831   -0.4550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    3.4089   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    1.0145   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    2.1060   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.7103   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    0.3674   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -0.5018   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -0.2196    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -0.6147   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.0794   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.3230    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.0221   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -3.8873   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -3.3420   -1.8803 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  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
  9 15  4  0  0  0  0
  7 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  4  0  0  0  0
 16 23  4  0  0  0  0
 23 24  4  0  0  0  0
  5 24  4  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <ID>
7

> <FORMULA>
C20H27ClN6

> <WEIGHT>
386.92

> <SMILES>
CCC(Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1)C(C)C

> <NAME>
Purvalanol A

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 25 24  0  0  1  0            999 V2000
   11.9637   -8.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342   -7.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746   -5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449   -4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2051    3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    5.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4712    7.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8401    7.9995    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 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
> <ID>
8

> <FORMULA>
C22H39NO2

> <WEIGHT>
349.55

> <SMILES>
CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO

> <NAME>
Mead Ethanolamide

> <Drug>
No

$$$$

  Ligand.Info  04140404483D

 22 25  0  0  1  0            999 V2000
    5.2723   -1.1316   -0.0907 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9551    0.1061   -0.0652 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8908    0.8116   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.5501   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    1.9583    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    2.4717    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.4917    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.7077    0.1046 N   0  0  0  2  0  0  0  0  0  0  0  0
   -0.9637    0.5316    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.5020   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.9669   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.5783   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -3.7957   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -2.0031   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -0.7878   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.8082    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    0.4275    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526    1.6611    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.6858    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    0.4544    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1049   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -0.3891   -0.0622 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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  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  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
  9 20  1  0  0  0  0
 15 20  4  0  0  0  0
 10 21  4  0  0  0  0
  7 21  4  0  0  0  0
 21 22  4  0  0  0  0
  4 22  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <ID>
9

> <FORMULA>
C16H11N3O3

> <WEIGHT>
293.28

> <SMILES>
[O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1

> <NAME>
Alsterpaullone

> <Drug>
Yes

$$$$

  Ligand.Info  04140404483D

 26 25  0  0  1  0            999 V2000
   12.3407   -7.8661   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -7.8315   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -6.3792   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -6.3439   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -4.8920   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -4.8658   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.7070   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -3.6932   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -2.3436   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -2.1028   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.7612   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.7939   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.3319   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.2673   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    1.5861   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.7459   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007    3.0541   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    2.9285   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    4.3264   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1105    4.4174   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8357    3.4303   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070    5.6184   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001    6.1618   -0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6466    5.9077   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768    5.6945    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2196    6.1100    2.3564 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  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
10

> <FORMULA>
C23H39NO2

> <WEIGHT>
361.56

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO

> <NAME>
R - Methanandamide

> <Drug>
No

$$$$