
  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

$$$$

  SciTegic01171120562D

 33 37  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   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 N   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
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.3167    8.8740    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 S   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 N   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -4.1238   -5.3955    0.0000 O   0  0
   -5.1483   -7.5033    0.0000 C   0  0
   -4.3923   -8.7072    0.0000 C   0  0
   -5.8923   -8.7147    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 12 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 30  1  0
 24 31  2  0
 31 32  1  0
 21 32  2  0
 19 33  1  0
  8 33  2  0
M  END
> <mr_id>
4270681

> <SMI>
CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

$$$$

  SciTegic01171120562D

 28 31  0  0  0  0            999 V2000
   -3.8915    7.2028    0.0000 F   0  0
   -3.8958    6.0028    0.0000 C   0  0
   -2.5995    5.2481    0.0000 C   0  0
   -2.6050    3.7481    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 S   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -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
    1.2964   -1.4973    0.0000 C   0  0
    1.2964   -2.9980    0.0000 C   0  0
    2.5942   -3.7503    0.0000 C   0  0
    3.6345   -3.1520    0.0000 Cl  0  0
    2.5918   -5.2503    0.0000 C   0  0
    1.2915   -5.9981    0.0000 C   0  0
   -0.0063   -5.2460    0.0000 C   0  0
   -0.0038   -3.7460    0.0000 C   0  0
   -1.0421   -3.1443    0.0000 Cl  0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 N   0  0
   -1.2964    1.4973    0.0000 N   0  0
   -5.2030    3.7575    0.0000 C   0  0
   -6.2444    3.1613    0.0000 F   0  0
   -5.1976    5.2575    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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
 18 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10 24  1  0
 24 25  1  0
  7 25  2  0
  5 26  2  0
 26 27  1  0
 26 28  1  0
  2 28  2  0
M  END
> <mr_id>
13932

> <SMI>
Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1

$$$$

  SciTegic01171120562D

 30 33  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    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
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2047   -5.2560    0.0000 C   0  0
   -6.5036   -6.0062    0.0000 C   0  0
   -7.8028   -5.2564    0.0000 N   0  0
   -8.8419   -5.8566    0.0000 C   0  0
   -7.8030   -3.7564    0.0000 C   0  0
   -6.5041   -3.0062    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  8 14  2  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
  3 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24 30  1  0
M  END
> <mr_id>
13669

> <SMI>
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

$$$$

  SciTegic01171120562D

 28 31  0  0  0  0            999 V2000
   -7.2684    9.8756    0.0000 C   0  0
   -6.2336   10.4833    0.0000 C   0  0
   -6.2447   11.9832    0.0000 C   0  0
   -4.9512   12.7428    0.0000 C   0  0
   -3.6467   12.0024    0.0000 C   0  0
   -2.6119   12.6100    0.0000 F   0  0
   -3.6355   10.5024    0.0000 C   0  0
   -2.3318    9.7589    0.0000 N   0  0
   -2.3229    8.2581    0.0000 C   0  0
   -3.3587    7.6522    0.0000 O   0  0
   -1.0191    7.5146    0.0000 N   0  0
   -1.0102    6.0138    0.0000 C   0  0
    0.2918    5.2689    0.0000 C   0  0
    0.2976    3.7689    0.0000 C   0  0
   -0.9982    3.0140    0.0000 C   0  0
   -2.3004    3.7588    0.0000 C   0  0
   -2.3063    5.2587    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
   -1.0028   -1.5132    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 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.0825    2.3453    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -4.9291    9.7428    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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 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
 15 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  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 18 27  2  0
 22 27  1  0
  7 28  1  0
  2 28  2  0
M  END
> <mr_id>
4343227

> <SMI>
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

$$$$

  SciTegic01171120562D

 28 31  0  0  0  0            999 V2000
    0.9024   -2.0874    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.8923   -1.4292    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   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
   -3.6217    1.4865    0.0000 N   0  0
   -4.9153    0.7255    0.0000 C   0  0
   -4.9050   -0.4745    0.0000 O   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -6.2319    2.9644    0.0000 C   0  0
   -7.5360    3.7055    0.0000 C   0  0
   -8.8299    2.9467    0.0000 C   0  0
   -8.8197    1.4467    0.0000 N   0  0
   -7.5156    0.7056    0.0000 C   0  0
   -7.5085   -0.7952    0.0000 N   0  0
   -8.8042   -1.5526    0.0000 C   0  0
   -8.7971   -3.0534    0.0000 C   0  0
  -10.0910   -3.8122    0.0000 C   0  0
  -10.0809   -5.3122    0.0000 C   0  0
   -8.7768   -6.0534    0.0000 N   0  0
   -7.4829   -5.2947    0.0000 C   0  0
   -7.4930   -3.7947    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  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
  6 28  2  0
  2 28  1  0
M  END
> <mr_id>
4309480

> <SMI>
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21

$$$$

  SciTegic01171120562D

 38 41  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   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 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7907   -1.5158    0.0000 N   0  0
   -9.0920   -0.7681    0.0000 C   0  0
   -9.0940    0.4319    0.0000 O   0  0
  -10.3907   -1.5203    0.0000 N   0  0
  -11.6919   -0.7725    0.0000 C   0  0
  -12.9910   -1.5225    0.0000 C   0  0
  -14.2901   -0.7725    0.0000 C   0  0
  -14.2901    0.7275    0.0000 C   0  0
  -15.5883    1.4806    0.0000 O   0  0
  -15.5861    2.9815    0.0000 C   0  0
  -16.8826    3.7360    0.0000 C   0  0
  -16.8774    5.2360    0.0000 C   0  0
  -18.1730    5.9936    0.0000 N   0  0
  -18.1671    7.1936    0.0000 C   0  0
  -15.5758    5.9815    0.0000 N   0  0
  -14.2793    5.2270    0.0000 C   0  0
  -14.2845    3.7271    0.0000 N   0  0
  -12.9910    1.4775    0.0000 C   0  0
  -11.6920    0.7275    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -6.2469    3.5887    0.0000 F   0  0
   -4.1686    3.5950    0.0000 F   0  0
   -5.2096    4.1917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 21 28  2  0
 19 29  2  0
 29 30  1  0
 16 30  2  0
 11 31  2  0
 31 32  1  0
  8 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  6 37  1  0
 37 38  1  0
  3 38  1  0
M  END
> <mr_id>
4210240

> <SMI>
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

$$$$

  SciTegic01171120562D

 37 40  0  0  0  0            999 V2000
   -7.8008    4.0594    0.0000 C   0  0
   -7.8002    5.2594    0.0000 C   0  0
   -6.5006    6.0101    0.0000 N   0  0
   -6.4983    7.5109    0.0000 C   0  0
   -7.7964    8.2641    0.0000 C   0  0
   -7.7945    9.4641    0.0000 O   0  0
   -5.2025    5.2568    0.0000 C   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -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
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.7434   -5.2271    0.0000 C   0  0
    4.2117   -5.5338    0.0000 C   0  0
    4.8286   -6.8991    0.0000 C   0  0
    6.3220   -7.0487    0.0000 C   0  0
    7.0222   -6.0742    0.0000 O   0  0
    6.9400   -8.4163    0.0000 N   0  0
    8.4334   -8.5659    0.0000 C   0  0
    9.0531   -9.9319    0.0000 C   0  0
   10.5459  -10.0783    0.0000 C   0  0
   11.4192   -8.8587    0.0000 C   0  0
   10.7995   -7.4926    0.0000 C   0  0
   11.4981   -6.5169    0.0000 F   0  0
    9.3067   -7.3462    0.0000 C   0  0
    4.9571   -4.2322    0.0000 N   0  0
    3.9496   -3.1210    0.0000 N   0  0
    2.5929   -0.7486    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 24 30  2  0
 19 31  1  0
 31 32  1  0
 17 32  2  0
 15 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 14 36  1  0
 36 37  1  0
 11 37  2  0
M  END
> <mr_id>
4345887

> <SMI>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

$$$$

  SciTegic01171120562D

 39 43  0  0  0  0            999 V2000
    0.0203   11.5128    0.0000 C   0  0
   -0.8122   10.6485    0.0000 C   0  0
   -0.3969    9.2071    0.0000 C   0  0
   -1.4375    8.1268    0.0000 C   0  0
   -2.8881    8.4875    0.0000 C   0  0
   -3.3087    9.9292    0.0000 C   0  0
   -2.2681   11.0095    0.0000 C   0  0
   -4.0118    7.4927    0.0000 N   0  0
   -5.4782    7.8082    0.0000 N   0  0
   -6.2314    6.5110    0.0000 C   0  0
   -5.2305    5.3938    0.0000 C   0  0
   -3.8775    6.0115    0.0000 C   0  0
   -2.5812    5.2552    0.0000 N   0  0
   -2.5870    3.7544    0.0000 C   0  0
   -3.6288    3.1588    0.0000 O   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 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2907   -2.9981    0.0000 O   0  0
   -2.5870   -3.7544    0.0000 C   0  0
   -2.5812   -5.2552    0.0000 C   0  0
   -3.8775   -6.0115    0.0000 N   0  0
   -3.8739   -7.5115    0.0000 C   0  0
   -5.1711   -8.2648    0.0000 C   0  0
   -6.4720   -7.5180    0.0000 O   0  0
   -6.4757   -6.0180    0.0000 C   0  0
   -5.1785   -5.2648    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
   -7.7218    6.3581    0.0000 C   0  0
   -8.4254    7.3302    0.0000 C   0  0
   -8.2123    5.2629    0.0000 C   0  0
   -8.9155    6.2350    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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
 20 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 17 35  2  0
 30 35  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <mr_id>
7815

> <SMI>
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C

$$$$

  SciTegic01171120562D

 25 27  0  0  0  0            999 V2000
   14.5283   -3.2157    0.0000 C   0  0
   13.4887   -3.8150    0.0000 C   0  0
   13.4884   -5.0150    0.0000 C   0  0
   14.5277   -4.4155    0.0000 C   0  0
   12.1912   -3.0659    0.0000 C   0  0
   12.0344   -1.5741    0.0000 C   0  0
   10.5671   -1.2623    0.0000 N   0  0
    9.8389   -2.5590    0.0000 C   0  0
    8.3466   -2.7190    0.0000 C   0  0
    7.7381   -4.0910    0.0000 S   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    3.8933   -3.7570    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
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
   10.8209   -3.6761    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 14 24  1  0
 11 24  1  0
  8 25  1  0
  5 25  1  0
M  END
> <mr_id>
4209966

> <SMI>
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

$$$$

  SciTegic01171120562D

 29 33  0  0  0  0            999 V2000
  -10.5010    9.6183    0.0000 C   0  0
   -9.9159    8.5706    0.0000 N   0  0
   -8.4160    8.5493    0.0000 C   0  0
   -7.6846    7.2397    0.0000 C   0  0
   -8.4529    5.9513    0.0000 N   0  0
   -9.9528    5.9728    0.0000 C   0  0
  -10.6842    7.2824    0.0000 C   0  0
   -7.7211    4.6411    0.0000 C   0  0
   -8.4898    3.3588    0.0000 C   0  0
   -7.7577    2.0271    0.0000 C   0  0
   -6.2537    2.0182    0.0000 C   0  0
   -5.2684    0.8961    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -4.0309    2.9602    0.0000 N   0  0
   -5.4850    3.3005    0.0000 C   0  0
   -6.2015    4.6228    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2964    2.6973    0.0000 F   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
   -1.2964   -1.4973    0.0000 N   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 11 15  2  0
 15 16  1  0
  8 16  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 26  2  0
 26 27  1  0
 27 28  1  0
 17 28  1  0
 28 29  2  0
M  END
> <mr_id>
4362207

> <SMI>
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O

$$$$

  SciTegic01171120562D

 37 41  0  0  0  0            999 V2000
    2.0907   -2.3426    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    4.0872    0.0382    0.0000 N   0  0
    4.8208    1.3475    0.0000 C   0  0
    6.3207    1.3698    0.0000 C   0  0
    7.0514    2.6798    0.0000 C   0  0
    6.2823    3.9676    0.0000 C   0  0
    4.7825    3.9454    0.0000 C   0  0
    4.0518    2.6354    0.0000 C   0  0
    7.0134    5.2783    0.0000 C   0  0
    8.2133    5.2968    0.0000 F   0  0
    6.3978    6.3083    0.0000 F   0  0
    7.5975    6.3266    0.0000 F   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
   -3.6217    1.4865    0.0000 O   0  0
   -4.9153    0.7255    0.0000 C   0  0
   -6.2219    1.4621    0.0000 C   0  0
   -7.5133    0.6990    0.0000 C   0  0
   -7.4980   -0.8010    0.0000 N   0  0
   -6.1914   -1.5377    0.0000 C   0  0
   -4.9001   -0.7745    0.0000 C   0  0
   -6.1761   -3.0384    0.0000 C   0  0
   -7.3795   -3.9124    0.0000 N   0  0
   -6.8992   -5.3335    0.0000 C   0  0
   -5.3993   -5.3158    0.0000 C   0  0
   -4.9526   -3.8839    0.0000 N   0  0
   -4.5045   -6.5175    0.0000 C   0  0
   -4.9789   -7.6197    0.0000 F   0  0
   -3.3126   -6.3777    0.0000 F   0  0
   -3.7873   -7.4796    0.0000 F   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  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 18 35  1  0
 35 36  2  0
 36 37  1  0
  2 37  1  0
 16 37  2  0
M  END
> <mr_id>
4349584

> <SMI>
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13

$$$$

  SciTegic01171120562D

 34 37  0  0  0  0            999 V2000
   -6.2193    5.8633    0.0000 F   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 C   0  0
   -1.2964   -1.4973    0.0000 N   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
    3.8911   -1.5017    0.0000 O   0  0
    3.8890   -3.0026    0.0000 C   0  0
    5.1872   -3.7556    0.0000 C   0  0
    5.1850   -5.2565    0.0000 C   0  0
    6.4832   -6.0096    0.0000 N   0  0
    6.4833   -7.5096    0.0000 C   0  0
    7.7823   -8.2596    0.0000 C   0  0
    9.0814   -7.5096    0.0000 O   0  0
    9.0814   -6.0096    0.0000 C   0  0
    7.7824   -5.2596    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    3.8911    1.5017    0.0000 N   0  0
    3.8890    3.0026    0.0000 C   0  0
    2.8487    3.6008    0.0000 O   0  0
    5.1872    3.7556    0.0000 C   0  0
    5.1855    4.9556    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
   -6.2259    3.1633    0.0000 Cl  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  2  0
 30 31  1  0
  7 31  2  0
 11 31  1  0
  5 32  2  0
 32 33  1  0
  2 33  2  0
 33 34  1  0
M  END
> <mr_id>
902

> <SMI>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

$$$$

  SciTegic01171120562D

 23 25  0  0  1  0            999 V2000
   -3.5973    1.8231    0.0000 C   0  0
   -3.5944    3.0231    0.0000 C   0  0  2  0  0  0
   -4.8917    3.7761    0.0000 C   0  0
   -4.8881    5.2761    0.0000 C   0  0
   -3.5873    6.0231    0.0000 N   0  0
   -2.2900    5.2700    0.0000 C   0  0
   -2.2935    3.7700    0.0000 C   0  0  2  0  0  0
   -0.9971    3.0138    0.0000 N   0  0
    0.0446    3.6095    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   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 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -3.5806    7.5239    0.0000 C   0  0
   -4.6174    8.1281    0.0000 O   0  0
   -2.2781    8.2693    0.0000 C   0  0
   -2.2714    9.7702    0.0000 C   0  0
   -2.2661   10.9701    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10 18  2  0
 14 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <mr_id>
4362208

> <SMI>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N

$$$$

  SciTegic01171120562D

 33 36  0  0  0  0            999 V2000
    2.3383   -1.3500    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
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.3421   -3.1476    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.5205   -6.1100    0.0000 C   0  0
    2.0570   -7.5366    0.0000 N   0  0
    0.5570   -7.5366    0.0000 C   0  0
   -0.3261   -8.7469    0.0000 N   0  0
   -1.8185   -8.5879    0.0000 C   0  0
   -2.7045   -9.7983    0.0000 C   0  0
   -4.1957   -9.6364    0.0000 C   0  0
   -4.8011   -8.2639    0.0000 N   0  0
   -3.9152   -7.0535    0.0000 C   0  0
   -4.3995   -5.9555    0.0000 C   0  0
   -2.4240   -7.2154    0.0000 N   0  0
   -5.0821  -10.8474    0.0000 N   0  0
   -4.4789  -12.2209    0.0000 C   0  0
   -5.3668  -13.4300    0.0000 C   0  0
   -6.8577  -13.2656    0.0000 N   0  0
   -7.7485  -14.4735    0.0000 C   0  0
   -9.2401  -14.3070    0.0000 C   0  0
   -9.9523  -15.2727    0.0000 O   0  0
   -7.4609  -11.8922    0.0000 C   0  0
   -6.5731  -10.6832    0.0000 C   0  0
    0.0935   -6.1100    0.0000 S   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
  6  8  1  0
  2  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 17 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 24 32  1  0
 15 33  1  0
 12 33  1  0
M  END
> <mr_id>
4272835

> <SMI>
Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2

$$$$

  SciTegic01171120562D

 33 35  0  0  0  0            999 V2000
   -4.9447    3.6050    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    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
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8926   -1.4991    0.0000 C   0  0
    4.9319   -2.0991    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    6.2450   -5.8341    0.0000 F   0  0
    5.1985   -3.7377    0.0000 C   0  0
    6.2356   -3.1342    0.0000 Cl  0  0
    3.8969   -2.9922    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 N   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -2.8664   -3.6008    0.0000 O   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 C   0  0
   -6.4983   -7.5109    0.0000 N   0  0
   -7.5362   -8.1132    0.0000 C   0  0
   -5.4579   -8.1089    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
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 14 21  2  0
 12 22  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
  4 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <mr_id>
2423880

> <SMI>
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

$$$$

  SciTegic01171120562D

 29 31  0  0  0  0            999 V2000
   -6.2404    5.8591    0.0000 C   0  0
   -5.2025    5.2568    0.0000 O   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    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
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    5.1985   -3.7377    0.0000 C   0  0
    6.4956   -2.9828    0.0000 C   0  0
    7.5328   -2.3793    0.0000 C   0  0
    3.8969   -2.9922    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 O   0  0
   -6.2404   -5.8591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 21  1  0
 14 21  2  0
 12 22  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
  6 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <mr_id>
2050

> <SMI>
COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC

$$$$

  SciTegic01171120562D

 28 31  0  0  1  0            999 V2000
   -1.2770    7.1982    0.0000 C   0  0
   -1.2813    5.9982    0.0000 N   0  0
   -2.5829    5.2528    0.0000 C   0  0
   -2.5882    3.7528    0.0000 C   0  0
   -1.2919    2.9980    0.0000 C   0  0  1  0  0  0
    0.0099    3.7437    0.0000 C   0  0  2  0  0  0
    1.0470    3.1401    0.0000 O   0  0
    0.0151    5.2437    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -3.6486    1.3517    0.0000 O   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2964   -2.6973    0.0000 O   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 O   0  0
    0.0000    0.7486    0.0000 C   0  0
    3.8926    1.4990    0.0000 C   0  0
    5.1905    0.7469    0.0000 C   0  0
    6.4908    1.4949    0.0000 C   0  0
    6.4931    2.9949    0.0000 C   0  0
    5.1953    3.7469    0.0000 C   0  0
    3.8951    2.9990    0.0000 C   0  0
    2.8568    3.6007    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  2  8  1  0
  5  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  9 21  2  0
 15 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 27 28  1  0
M  END
> <mr_id>
3645

> <SMI>
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl

$$$$

  SciTegic01171120562D

 31 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    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
    1.2964    1.4973    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 N   0  0
    2.6003   -3.7467    0.0000 C   0  0
    2.6056   -5.2467    0.0000 C   0  0
    3.9072   -5.9922    0.0000 C   0  0
    5.2037   -5.2377    0.0000 C   0  0
    6.2450   -5.8341    0.0000 F   0  0
    5.1985   -3.7377    0.0000 C   0  0
    6.2356   -3.1342    0.0000 Cl  0  0
    3.8969   -2.9922    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 O   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 11 18  2  0
  9 19  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
  3 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
M  END
> <mr_id>
7006

> <SMI>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

$$$$

  SciTegic01171120562D

 27 29  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3933    1.4885    0.0000 C   0  0
  -11.6898    0.7340    0.0000 N   0  0
  -12.9914    1.4795    0.0000 C   0  0
  -14.0285    0.8758    0.0000 N   0  0
  -12.9966    2.9795    0.0000 N   0  0
  -11.7002    3.7340    0.0000 C   0  0
  -11.7044    4.9340    0.0000 N   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 O   0  0
   -7.5426   -1.3561    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 14 20  2  0
 20 21  1  0
 12 22  2  0
 22 23  1  0
  9 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  2  0
 26 27  1  0
  3 27  2  0
M  END
> <mr_id>
4362210

> <SMI>
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

$$$$

  SciTegic01171120562D

 31 34  0  0  0  0            999 V2000
   -4.6549    0.8867    0.0000 C   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 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 C   0  0
    2.0907   -2.3426    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    3.7889    0.0269    0.0000 C   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
   -3.6267    2.9927    0.0000 C   0  0
   -4.9282    3.7385    0.0000 C   0  0
   -4.9331    5.2385    0.0000 C   0  0
   -3.6365    5.9928    0.0000 N   0  0
   -2.3350    5.2470    0.0000 C   0  0
   -1.0361    5.9990    0.0000 N   0  0
    0.2650    5.2510    0.0000 C   0  0
    1.5642    6.0006    0.0000 C   0  0
    2.8631    5.2504    0.0000 C   0  0
    2.8628    3.7504    0.0000 C   0  0
    3.9020    3.1502    0.0000 C   0  0
    1.5637    3.0006    0.0000 C   0  0
    0.2648    3.7509    0.0000 C   0  0
    1.5634    1.4998    0.0000 S   0  0
    2.6021    0.8990    0.0000 O   0  0
    0.5238    0.9004    0.0000 O   0  0
    1.5626    0.2998    0.0000 N   0  0
   -2.3301    3.7470    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 12  1  0
 12 13  1  0
  3 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 20 26  2  0
 25 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 18 31  1  0
 14 31  2  0
M  END
> <mr_id>
4303161

> <SMI>
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3

$$$$

  SciTegic01171120562D

 37 41  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   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 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -8.8299   -0.9266    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.7059   -5.8922    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  2  0
 11 12  1  0
  7 12  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 21 35  1  0
 16 35  2  0
  5 36  1  0
 36 37  1  0
  2 37  1  0
M  END
> <mr_id>
2087

> <SMI>
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1

$$$$

  SciTegic01171120562D

 27 29  0  0  0  0            999 V2000
    4.0391   -6.2662    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   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
   -2.5988    1.5004    0.0000 S   0  0
   -2.5996    2.7004    0.0000 O   0  0
   -3.6378    0.9001    0.0000 O   0  0
   -3.6383    2.0999    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    0.9498   -6.4949    0.0000 C   0  0
    1.4321   -7.5937    0.0000 O   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4322   -7.5380    0.0000 C   0  0
   -0.9518   -8.6377    0.0000 F   0  0
   -2.9229   -7.3709    0.0000 C   0  0
   -3.5234   -5.9963    0.0000 C   0  0
   -2.6333   -4.7890    0.0000 C   0  0
   -1.1427   -4.9561    0.0000 C   0  0
   -0.4306   -3.9902    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  4 16  2  0
 16 17  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 26  2  0
 26 27  1  0
M  END
> <mr_id>
4197090

> <SMI>
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F

$$$$

  SciTegic01171120562D

 40 44  0  0  0  0            999 V2000
  -12.6605   -0.2645    0.0000 C   0  0
  -11.9527   -1.2335    0.0000 S   0  0
  -12.4383   -2.3308    0.0000 O   0  0
  -13.1458   -1.3618    0.0000 O   0  0
  -10.4605   -1.0723    0.0000 C   0  0
   -9.8531    0.3001    0.0000 C   0  0
   -8.3610    0.4613    0.0000 N   0  0
   -7.7536    1.8337    0.0000 C   0  0
   -6.2640    1.9946    0.0000 C   0  0
   -5.5150    3.2942    0.0000 C   0  0
   -4.0476    2.9835    0.0000 C   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -5.2594    0.8807    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -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
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.5045    5.9863    0.0000 O   0  0
    6.5075    7.4872    0.0000 C   0  0
    7.8083    8.2357    0.0000 C   0  0
    7.8136    9.7358    0.0000 C   0  0
    9.1152   10.4813    0.0000 C   0  0
   10.4116    9.7268    0.0000 C   0  0
   10.4065    8.2268    0.0000 C   0  0
   11.4437    7.6233    0.0000 F   0  0
    9.1049    7.4813    0.0000 C   0  0
    5.1985    3.7377    0.0000 C   0  0
    6.2356    3.1342    0.0000 Cl  0  0
    3.8969    2.9922    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 29 35  2  0
 26 36  2  0
 36 37  1  0
 36 38  1  0
 23 38  2  0
 21 39  2  0
 17 39  1  0
 39 40  1  0
 14 40  2  0
M  END
> <mr_id>
2424686

> <SMI>
CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2

$$$$

  SciTegic01171120562D

 35 40  0  0  1  0            999 V2000
   -8.6033   -1.2070    0.0000 C   0  0
   -7.5631   -0.6087    0.0000 N   0  0
   -7.5616    0.5913    0.0000 C   0  0
   -6.2641   -1.3603    0.0000 C   0  0
   -4.9600   -0.6100    0.0000 C   0  0  2  0  0  0
   -3.6300   -1.3900    0.0000 C   0  0
   -2.2900   -0.6200    0.0000 C   0  0
   -0.9500   -1.3900    0.0000 N   0  0
    0.2800   -0.4900    0.0000 C   0  0
    1.5200   -1.4000    0.0000 C   0  0
    2.8600   -0.6200    0.0000 C   0  0
    2.8600    0.9100    0.0000 C   0  0
    4.3300    1.3900    0.0000 C   0  0
    4.6977    2.5323    0.0000 O   0  0
    5.2300    0.1400    0.0000 N   0  0
    4.3300   -1.0900    0.0000 C   0  0
    4.7095   -2.2284    0.0000 O   0  0
    1.5200    1.6700    0.0000 C   0  0
    0.2800    0.7700    0.0000 C   0  0
   -0.9500    1.6700    0.0000 N   0  0
   -2.2700    0.9100    0.0000 C   0  0
   -3.6200    1.6800    0.0000 C   0  0
   -4.9500    0.9200    0.0000 O   0  0
   -0.4800    3.1200    0.0000 C   0  0
   -1.2400    4.4600    0.0000 C   0  0
   -0.4700    5.8000    0.0000 C   0  0
    1.0500    5.8000    0.0000 C   0  0
    1.8200    4.4600    0.0000 C   0  0
    1.0500    3.1200    0.0000 C   0  0
    1.0400   -2.8600    0.0000 C   0  0
    1.8200   -4.2000    0.0000 C   0  0
    1.0400   -5.5400    0.0000 C   0  0
   -0.4900   -5.5300    0.0000 C   0  0
   -1.2500   -4.1900    0.0000 C   0  0
   -0.4800   -2.8600    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 29  1  0
 24 29  1  0
 10 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
  8 35  1  0
 30 35  2  0
M  END
> <mr_id>
67

> <SMI>
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26

$$$$

  SciTegic01171120562D

 41 45  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    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
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
    1.2964    2.9980    0.0000 N   0  0
    2.5942    3.7503    0.0000 C   0  0
    2.5918    5.2503    0.0000 C   0  0
    1.2915    5.9981    0.0000 N   0  0
   -0.0063    5.2460    0.0000 C   0  0
   -0.0038    3.7460    0.0000 C   0  0
    1.2859    7.4990    0.0000 C   0  0
    2.3231    8.1025    0.0000 O   0  0
   -0.0161    8.2454    0.0000 N   0  0
   -0.0217    9.7462    0.0000 C   0  0
   -1.3220   10.4941    0.0000 C   0  0
   -1.3245   11.9941    0.0000 C   0  0
   -0.0267   12.7463    0.0000 C   0  0
   -0.0261   14.2471    0.0000 O   0  0
    1.2735   14.9979    0.0000 C   0  0
    1.2739   16.1979    0.0000 C   0  0
    2.3127   14.3978    0.0000 C   0  0
    1.2736   11.9985    0.0000 C   0  0
    1.2761   10.4985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  2  0
 40 41  1  0
 32 41  2  0
M  END
> <mr_id>
4291116

> <SMI>
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

$$$$

  SciTegic01171120562D

 34 38  0  0  0  0            999 V2000
   -5.7794   -9.7727    0.0000 O   0  0
   -4.8342   -9.0333    0.0000 C   0  0
   -3.7215   -9.4825    0.0000 O   0  0
   -5.0445   -7.5473    0.0000 C   0  0
   -6.4347   -6.9838    0.0000 C   0  0
   -6.6418   -5.4982    0.0000 C   0  0
   -5.4588   -4.5759    0.0000 C   0  0
   -5.6629   -3.0890    0.0000 N   0  0
   -4.4777   -2.1678    0.0000 C   0  0
   -4.6909   -0.7107    0.0000 N   0  0
   -3.5360    0.2310    0.0000 C   0  0
   -2.1322   -0.3021    0.0000 C   0  0
   -1.1017    0.7996    0.0000 C   0  0
    0.4087    0.6930    0.0000 N   0  0
    1.2438   -0.5686    0.0000 C   0  0
    2.7297   -0.3578    0.0000 C   0  0
    3.5918   -1.5905    0.0000 C   0  0
    3.0835   -2.6775    0.0000 F   0  0
    5.0862   -1.4619    0.0000 C   0  0
    5.7221   -0.1033    0.0000 C   0  0
    4.8635    1.1267    0.0000 C   0  0
    3.3690    0.9981    0.0000 C   0  0
    2.6835    1.9830    0.0000 F   0  0
    0.7996   -1.9901    0.0000 C   0  0
    1.9546   -2.9496    0.0000 C   0  0
    1.7236   -4.4422    0.0000 C   0  0
    2.6594   -5.1934    0.0000 Cl  0  0
    0.3554   -4.9752    0.0000 C   0  0
   -0.8174   -3.9980    0.0000 C   0  0
   -0.5686   -2.5587    0.0000 C   0  0
   -1.8835   -1.8124    0.0000 C   0  0
   -3.0918   -2.7364    0.0000 N   0  0
   -4.0686   -5.1394    0.0000 C   0  0
   -3.8615   -6.6251    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  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 24 30  1  0
 30 31  1  0
 12 31  2  0
 31 32  1  0
  9 32  2  0
  7 33  2  0
 33 34  1  0
  4 34  2  0
M  END
> <mr_id>
4297285

> <SMI>
OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1

$$$$
