view test-data/ob_prepare_ligands.sdf @ 10:f27e2eaffb5f draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:05:05 -0400
parents 1c418abdafd9
children
line wrap: on
line source


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M  END
> <mr_id>
4358263

> <SMI>
Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2

$$$$

  SciTegic01171120562D

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M  END
> <mr_id>
8573

> <SMI>
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9

$$$$

  SciTegic01171120562D

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> <mr_id>
4027

> <SMI>
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1

$$$$

  SciTegic01171120562D

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> <mr_id>
600

> <SMI>
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1

$$$$

  SciTegic01171120562D

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> <mr_id>
8393

> <SMI>
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$$$$

  SciTegic01171120562D

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> <mr_id>
3250

> <SMI>
CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

$$$$

  SciTegic01171120562D

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M  END
> <mr_id>
4347423

> <SMI>
NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4

$$$$

  SciTegic01171120562D

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 24 26  1  0
 24 27  1  0
 12 28  2  0
 28 29  1  0
  9 29  2  0
  7 30  1  0
 30 31  2  0
 31 32  1  0
  5 32  2  0
M  END
> <mr_id>
4255941

> <SMI>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

$$$$

  SciTegic01171120562D

 35 42  0  0  1  0            999 V2000
   -1.9455    5.8387    0.0000 C   0  0
   -2.5513    4.8029    0.0000 N   0  0
   -1.8100    3.5000    0.0000 C   0  0  2  0  0  0
   -0.2400    3.5200    0.0000 C   0  0
    0.5000    2.1800    0.0000 C   0  0  1  0  0  0
   -1.0600    2.1800    0.0000 O   0  0
   -1.8300    0.9300    0.0000 C   0  0  1  0  0  0
   -3.0300    0.9300    0.0000 C   0  0
   -2.6500    2.2500    0.0000 C   0  0  2  0  0  0
   -4.1471    2.2892    0.0000 O   0  0
   -4.7748    1.2665    0.0000 C   0  0
   -0.9800   -0.7800    0.0000 N   0  0
   -2.1300   -1.4600    0.0000 C   0  0
   -3.3200   -0.7600    0.0000 C   0  0
   -4.5500   -1.4800    0.0000 C   0  0
   -4.5800   -2.7700    0.0000 C   0  0
   -3.3400   -3.4700    0.0000 C   0  0
   -2.1300   -2.7900    0.0000 C   0  0
    0.2400   -2.7700    0.0000 C   0  0
    1.4300   -3.4700    0.0000 C   0  0
    1.7600   -4.9700    0.0000 C   0  0
    3.2600   -5.0800    0.0000 N   0  0
    3.8500   -3.6300    0.0000 C   0  0
    4.9971   -3.2777    0.0000 O   0  0
    2.6600   -2.7500    0.0000 C   0  0
    2.6800   -1.4600    0.0000 C   0  0
    3.7900    0.5600    0.0000 C   0  0
    4.9600    1.2800    0.0000 C   0  0
    4.9600    2.6300    0.0000 C   0  0
    3.8100    3.2900    0.0000 C   0  0
    2.6400    2.5900    0.0000 C   0  0
    2.6400    1.2400    0.0000 C   0  0
    1.4900    0.5400    0.0000 N   0  0
    1.4500   -0.7600    0.0000 C   0  0
    0.2400   -1.4400    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  3  9  1  0
  9 10  1  6
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 32 33  1  0
  5 33  1  0
 33 34  1  0
 26 34  2  0
 34 35  1  0
 12 35  1  0
 19 35  2  0
M  END
> <mr_id>
66

> <SMI>
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

$$$$

  SciTegic01171120562D

 32 35  0  0  1  0            999 V2000
    7.1381   -2.1568    0.0000 C   0  0
    6.0456   -2.6531    0.0000 C   0  0
    4.7409   -1.9129    0.0000 N   0  0
    3.6552   -2.9294    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    3.7889    0.0269    0.0000 O   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.3560   -1.3452    0.0000 F   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    4.2542   -4.2907    0.0000 C   0  0
    3.6559   -5.3308    0.0000 C   0  0
    5.7448   -4.1226    0.0000 C   0  0
    6.7580   -5.2264    0.0000 C   0  0
    6.3978   -6.3710    0.0000 O   0  0
    8.2231   -4.9012    0.0000 N   0  0
    9.2380   -6.0068    0.0000 C   0  0
   10.7032   -5.6816    0.0000 C   0  0  2  0  0  0
   11.0634   -4.5369    0.0000 O   0  0
   11.7181   -6.7872    0.0000 C   0  0
   13.1833   -6.4620    0.0000 N   0  0
   14.1993   -7.5656    0.0000 C   0  0
   15.6630   -7.2376    0.0000 C   0  0
   16.1108   -5.8060    0.0000 O   0  0
   15.0949   -4.7024    0.0000 C   0  0
   13.6312   -5.0304    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 16  1  0
 10 16  2  0
  4 17  2  0
 17 18  1  0
 17 19  1  0
  2 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
M  END
> <mr_id>
4362206

> <SMI>
Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4

$$$$