
  SciTegic01171120562D

 26 30  0  0  0  0            999 V2000
   -8.6396    0.9568    0.0000 O   0  0
   -7.6023    1.5602    0.0000 C   0  0
   -7.6071    3.0602    0.0000 C   0  0
   -6.3104    3.8143    0.0000 C   0  0
   -5.0090    3.0685    0.0000 C   0  0
   -5.0040    1.5682    0.0000 C   0  0
   -6.3008    0.8143    0.0000 C   0  0
   -3.7006    0.8244    0.0000 C   0  0
   -3.7006   -0.6045    0.0000 N   0  0
   -2.4915   -1.3190    0.0000 C   0  0
   -2.5059   -2.8197    0.0000 N   0  0
   -1.2156   -3.5847    0.0000 C   0  0
   -1.2329   -5.0846    0.0000 C   0  0
   -2.5404   -5.8196    0.0000 O   0  0
   -3.8308   -5.0547    0.0000 C   0  0
   -3.8135   -3.5548    0.0000 C   0  0
   -1.2274   -0.6045    0.0000 C   0  0
    0.0000   -1.3190    0.0000 O   0  0
    1.2274   -0.6045    0.0000 C   0  0
    2.4732   -1.3190    0.0000 N   0  0
    3.7372   -0.6045    0.0000 C   0  0
    3.7372    0.8244    0.0000 C   0  0
    2.4732    1.5389    0.0000 C   0  0
    1.2274    0.8244    0.0000 C   0  0
   -1.2274    0.8244    0.0000 C   0  0
   -2.4915    1.5389    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 24 25  1  0
 17 25  2  0
 25 26  1  0
  8 26  2  0
M  END
> <mr_id>
4358263

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

$$$$

  SciTegic01171120562D

 43 51  0  0  1  0            999 V2000
   -4.7204    3.3431    0.0000 C   0  0
   -4.1471    2.2890    0.0000 O   0  0
   -2.6500    2.2500    0.0000 C   0  0  2  0  0  0
   -1.8100    3.5000    0.0000 C   0  0  1  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
   -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
   -2.5511    4.8030    0.0000 N   0  0
   -1.9442    5.8382    0.0000 C   0  0
   -4.0519    4.8135    0.0000 C   0  0
   -4.6588    3.7783    0.0000 O   0  0
   -4.7941    6.1180    0.0000 C   0  0
   -6.2940    6.1306    0.0000 C   0  0
   -7.0331    7.4359    0.0000 C   0  0
   -6.2722    8.7286    0.0000 C   0  0
   -4.7723    8.7160    0.0000 C   0  0
   -4.0332    7.4108    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  3  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 30 31  1  0
  6 31  1  0
 31 32  1  0
 24 32  2  0
 32 33  1  0
 10 33  1  0
 17 33  2  0
  4 34  1  6
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
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

 25 28  0  0  0  0            999 V2000
   -6.2193    5.8633    0.0000 Cl  0  0
   -5.1815    5.2608    0.0000 C   0  0
   -3.8807    6.0076    0.0000 C   0  0
   -2.5835    5.2544    0.0000 C   0  0
   -2.5870    3.7544    0.0000 C   0  0
   -1.2907    2.9981    0.0000 N   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 N   0  0
   -2.6111   -0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2907   -2.9981    0.0000 C   0  0
   -2.5870   -3.7544    0.0000 C   0  0
   -2.5835   -5.2544    0.0000 C   0  0
   -3.8807   -6.0076    0.0000 C   0  0
   -5.1815   -5.2608    0.0000 N   0  0
   -5.1852   -3.7608    0.0000 C   0  0
   -3.8880   -3.0076    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -3.8880    3.0076    0.0000 C   0  0
   -5.1852    3.7608    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  7 23  2  0
 18 23  1  0
  5 24  2  0
 24 25  1  0
  2 25  2  0
M  END
> <mr_id>
4027

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

$$$$

  SciTegic01171120562D

 26 28  0  0  1  0            999 V2000
   -1.2878    3.1508    0.0000 C   0  0
   -2.3292    3.7470    0.0000 C   0  0
   -3.6267    2.9927    0.0000 C   0  0  2  0  0  0
   -4.9300    3.7369    0.0000 C   0  0
   -4.9364    4.9369    0.0000 O   0  0
   -3.6187    1.4919    0.0000 N   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 N   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -0.9971   -3.0138    0.0000 N   0  0
   -2.2935   -3.7700    0.0000 C   0  0
   -2.2878   -5.2708    0.0000 C   0  0
   -3.5824   -6.0284    0.0000 C   0  0
   -3.5736   -7.5284    0.0000 C   0  0
   -2.2702   -8.2708    0.0000 C   0  0
   -0.9756   -7.5132    0.0000 C   0  0
   -0.9844   -6.0132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    2.1812    2.6271    0.0000 C   0  0
    3.3556    2.8737    0.0000 C   0  0
    1.3808    3.5211    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 18 25  2  0
 25 26  1  0
  7 26  2  0
M  END
> <mr_id>
600

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

$$$$

  SciTegic01171120562D

 25 28  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.8192    8.3502    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 11 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
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 19 25  2  0
M  END
> <mr_id>
8393

> <SMI>
Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

$$$$

  SciTegic01171120562D

 27 30  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    2.5956   -2.7031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.8192    8.3502    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 21 27  2  0
M  END
> <mr_id>
3250

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

$$$$

  SciTegic01171120562D

 29 33  0  0  0  0            999 V2000
  -12.5295    0.6317    0.0000 N   0  0
  -11.9608    1.6884    0.0000 C   0  0
  -12.5918    2.7091    0.0000 O   0  0
  -10.4606    1.7327    0.0000 C   0  0
   -9.6699    0.4580    0.0000 C   0  0
   -8.1707    0.5054    0.0000 C   0  0
   -7.4652    1.8235    0.0000 C   0  0
   -8.2527    3.1022    0.0000 C   0  0
   -9.7520    3.0548    0.0000 C   0  0
   -5.9730    1.9836    0.0000 C   0  0
   -4.9669    0.8711    0.0000 N   0  0
   -3.6168    1.4950    0.0000 C   0  0
   -3.7580    2.9756    0.0000 C   0  0
   -5.2259    3.2843    0.0000 N   0  0
   -2.6389    3.9757    0.0000 C   0  0
   -1.1867    3.6217    0.0000 C   0  0
   -0.1511    4.7069    0.0000 C   0  0
   -0.5731    6.1463    0.0000 C   0  0
   -2.0307    6.5006    0.0000 C   0  0
   -3.0662    5.4154    0.0000 N   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 O   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 28  2  0
 28 29  1  0
 21 29  2  0
M  END
> <mr_id>
4347423

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

$$$$

  SciTegic01171120562D

 32 34  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.5010    4.0269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.7299    3.0882    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.4150    0.8457    0.0000 F   0  0
   -9.3367    0.8611    0.0000 F   0  0
  -10.3714    0.2536    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 17 23  2  0
 22 24  1  0
 24 25  1  0
 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

$$$$
