
  SciTegic07061118172D

 21 23  0  0  0  0            999 V2000
    3.6457   -3.9851    0.0000 C   0  0
    3.6446   -4.8137    0.0000 N   0  0
    4.3605   -5.2273    0.0000 C   0  0
    5.0779   -4.8132    0.0000 N   0  0
    5.0751   -3.9815    0.0000 C   0  0
    4.3587   -3.5718    0.0000 C   0  0
    5.7860   -3.5670    0.0000 C   0  0
    6.5034   -3.9791    0.0000 C   0  0
    6.4922   -2.3266    0.0000 C   0  0
    5.7816   -2.7441    0.0000 C   0  0
    7.2143   -2.7369    0.0000 C   0  0
    7.2127   -3.5619    0.0000 C   0  0
    7.9967   -3.8183    0.0000 N   0  0
    8.4831   -3.1518    0.0000 N   0  0
    7.9993   -2.4835    0.0000 C   0  0
    8.2562   -1.6983    0.0000 N   0  0
    4.3603   -6.0535    0.0000 N   0  0
    2.9301   -3.5722    0.0000 N   0  0
    2.9299   -2.7459    0.0000 C   0  0
    2.2142   -2.3330    0.0000 C   0  0
    3.6453   -2.3326    0.0000 C   0  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
M  END

><pIC50 value against TTDC00006>
5.7

><pIC50 value against TTDR00998>
6.3

$$$$

  SciTegic07061118172D

 19 21  0  0  0  0            999 V2000
   29.5236    1.7527    0.0000 C   0  0
   29.5225    0.9241    0.0000 N   0  0
   30.2385    0.5106    0.0000 C   0  0
   30.9560    0.9245    0.0000 N   0  0
   30.9532    1.7564    0.0000 C   0  0
   30.2367    2.1662    0.0000 C   0  0
   31.6641    2.1710    0.0000 C   0  0
   32.3815    1.7587    0.0000 C   0  0
   32.3703    3.4113    0.0000 C   0  0
   31.6597    2.9939    0.0000 C   0  0
   33.0924    3.0011    0.0000 C   0  0
   33.0908    2.1761    0.0000 C   0  0
   33.8749    1.9195    0.0000 N   0  0
   34.3613    2.5861    0.0000 N   0  0
   33.8775    3.2545    0.0000 C   0  0
   34.1344    4.0478    0.0000 N   0  0
   30.2383   -0.3157    0.0000 N   0  0
   28.8080    2.1658    0.0000 N   0  0
   28.0925    1.7524    0.0000 C   0  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
M  END

><pIC50 value against TTDC00006>
5.5

><pIC50 value against TTDR00998>
6.4

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -1.0783   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    2.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  8  2  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.6

><pIC50 value against TTDR00998>
6.3

$$$$

  SciTegic07061118172D

 23 26  0  0  0  0            999 V2000
   15.8862    1.1515    0.0000 C   0  0
   15.8851    0.3231    0.0000 N   0  0
   16.6008   -0.0903    0.0000 C   0  0
   17.3181    0.3235    0.0000 N   0  0
   17.3153    1.1552    0.0000 C   0  0
   16.5990    1.5649    0.0000 C   0  0
   18.0261    1.5697    0.0000 C   0  0
   18.7433    1.1575    0.0000 C   0  0
   18.7321    2.8097    0.0000 C   0  0
   18.0217    2.3924    0.0000 C   0  0
   19.4541    2.3996    0.0000 C   0  0
   19.4525    1.5748    0.0000 C   0  0
   20.2364    1.3182    0.0000 N   0  0
   20.7226    1.9847    0.0000 N   0  0
   20.2390    2.6529    0.0000 C   0  0
   20.4958    3.4380    0.0000 N   0  0
   16.6006   -0.9164    0.0000 N   0  0
   15.1707    1.5645    0.0000 C   0  0
   15.1739    2.3915    0.0000 C   0  0
   14.4593    2.8043    0.0000 C   0  0
   13.7429    2.3910    0.0000 C   0  0
   13.7458    1.5607    0.0000 C   0  0
   14.4611    1.1516    0.0000 C   0  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  7  1  0
 21 22  1  0
  5  7  1  0
 22 23  2  0
 23 18  1  0
M  END

><pIC50 value against TTDC00006>
5.8

><pIC50 value against TTDR00998>
5.5

$$$$

  SciTegic07061118172D

 18 20  0  0  0  0            999 V2000
    0.9166    1.4356    0.0000 C   0  0
    0.9155    0.6069    0.0000 N   0  0
    1.6314    0.1934    0.0000 C   0  0
    2.3490    0.6074    0.0000 N   0  0
    2.3462    1.4392    0.0000 C   0  0
    1.6296    1.8490    0.0000 C   0  0
    3.0571    1.8538    0.0000 C   0  0
    3.7745    1.4416    0.0000 C   0  0
    3.7633    3.0942    0.0000 C   0  0
    3.0527    2.6767    0.0000 C   0  0
    4.4854    2.6839    0.0000 C   0  0
    4.4838    1.8589    0.0000 C   0  0
    5.2679    1.6024    0.0000 N   0  0
    5.7543    2.2689    0.0000 N   0  0
    5.2705    2.9373    0.0000 C   0  0
    5.5274    3.7226    0.0000 N   0  0
    1.6312   -0.6329    0.0000 N   0  0
    0.2010    1.8486    0.0000 C   0  0
 11  9  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
M  END

><pIC50 value against TTDC00006>
5.4

><pIC50 value against TTDR00998>
5.1

$$$$

  SciTegic07061118172D

 23 26  0  0  0  0            999 V2000
   11.7623   -4.2034    0.0000 C   0  0
   11.7612   -5.0314    0.0000 N   0  0
   12.4765   -5.4446    0.0000 C   0  0
   13.1935   -5.0310    0.0000 N   0  0
   13.1907   -4.1997    0.0000 C   0  0
   12.4747   -3.7903    0.0000 C   0  0
   13.9011   -3.7855    0.0000 C   0  0
   14.6180   -4.1974    0.0000 C   0  0
   14.6068   -2.5461    0.0000 C   0  0
   13.8967   -2.9632    0.0000 C   0  0
   15.3283   -2.9560    0.0000 C   0  0
   15.3267   -3.7804    0.0000 C   0  0
   16.1103   -4.0368    0.0000 N   0  0
   16.5963   -3.3706    0.0000 N   0  0
   16.1129   -2.7028    0.0000 C   0  0
   16.3696   -1.9181    0.0000 N   0  0
   12.4763   -6.2703    0.0000 N   0  0
   11.0472   -3.7907    0.0000 N   0  0
   11.0470   -2.9650    0.0000 C   0  0
   11.7142   -2.4798    0.0000 C   0  0
   11.4589   -1.6946    0.0000 C   0  0
   10.6332   -1.6948    0.0000 C   0  0
   10.3783   -2.4801    0.0000 C   0  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
 19 20  1  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDC00006>
5.6

><pIC50 value against TTDR00998>
6.4

$$$$

  SciTegic07061118172D

 20 22  0  0  0  0            999 V2000
    8.3731    1.4938    0.0000 C   0  0
    8.3719    0.6653    0.0000 N   0  0
    9.0877    0.2519    0.0000 C   0  0
    9.8052    0.6658    0.0000 N   0  0
    9.8023    1.4974    0.0000 C   0  0
    9.0859    1.9072    0.0000 C   0  0
   10.5133    1.9119    0.0000 C   0  0
   11.2306    1.4998    0.0000 C   0  0
   11.2193    3.1522    0.0000 C   0  0
   10.5088    2.7347    0.0000 C   0  0
   11.9413    2.7420    0.0000 C   0  0
   11.9397    1.9170    0.0000 C   0  0
   12.7238    1.6606    0.0000 N   0  0
   13.2100    2.3270    0.0000 N   0  0
   12.7264    2.9953    0.0000 C   0  0
   12.9832    3.7806    0.0000 N   0  0
    9.0875   -0.5743    0.0000 N   0  0
    7.6575    1.9067    0.0000 C   0  0
    7.6573    2.7329    0.0000 C   0  0
    6.9420    1.4935    0.0000 C   0  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDC00006>
5.5

><pIC50 value against TTDR00998>
5.7

$$$$

  SciTegic07061118172D

 19 21  0  0  0  0            999 V2000
   22.2690    1.3562    0.0000 C   0  0
   22.2678    0.5276    0.0000 N   0  0
   22.9837    0.1142    0.0000 C   0  0
   23.7012    0.5281    0.0000 N   0  0
   23.6983    1.3598    0.0000 C   0  0
   22.9819    1.7696    0.0000 C   0  0
   24.4093    1.7743    0.0000 C   0  0
   25.1266    1.3622    0.0000 C   0  0
   25.1153    3.0147    0.0000 C   0  0
   24.4048    2.5971    0.0000 C   0  0
   25.8374    2.6044    0.0000 C   0  0
   25.8358    1.7794    0.0000 C   0  0
   26.6199    1.5230    0.0000 N   0  0
   27.1062    2.1894    0.0000 N   0  0
   26.6226    2.8577    0.0000 C   0  0
   26.8793    3.6431    0.0000 N   0  0
   22.9835   -0.7121    0.0000 N   0  0
   21.5534    1.7691    0.0000 O   0  0
   21.5532    2.5953    0.0000 C   0  0
  4  5  1  0
  9 10  2  0
 10  7  1  0
  5  7  1  0
 11 12  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
M  END

><pIC50 value against TTDC00006>
5.2

><pIC50 value against TTDR00998>
5.5

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
    9.4163  -10.7368    0.0000 C   0  0
    9.4152  -11.5618    0.0000 N   0  0
   10.1336  -11.9742    0.0000 C   0  0
   10.8443  -11.5611    0.0000 N   0  0
   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDC00006>
6.4089353929735

><pIC50 value against TTDR00998>
5.8

$$$$

  SciTegic07061118172D

 24 27  0  0  0  0            999 V2000
   19.5613   -4.2855    0.0000 C   0  0
   19.5601   -5.1142    0.0000 N   0  0
   20.2761   -5.5277    0.0000 C   0  0
   20.9936   -5.1137    0.0000 N   0  0
   20.9907   -4.2819    0.0000 C   0  0
   20.2743   -3.8722    0.0000 C   0  0
   21.7017   -3.8674    0.0000 C   0  0
   22.4190   -4.2795    0.0000 C   0  0
   22.4077   -2.6271    0.0000 C   0  0
   21.6972   -3.0446    0.0000 C   0  0
   23.1299   -3.0374    0.0000 C   0  0
   23.1283   -3.8623    0.0000 C   0  0
   23.9124   -4.1188    0.0000 N   0  0
   24.3987   -3.4523    0.0000 N   0  0
   23.9150   -2.7840    0.0000 C   0  0
   24.1719   -1.9987    0.0000 N   0  0
   20.2759   -6.3540    0.0000 N   0  0
   18.8457   -3.8726    0.0000 N   0  0
   18.8455   -3.0464    0.0000 C   0  0
   19.5633   -2.6355    0.0000 C   0  0
   19.5635   -1.8099    0.0000 C   0  0
   18.8474   -1.3962    0.0000 C   0  0
   18.1296   -1.8139    0.0000 C   0  0
   18.1329   -2.6381    0.0000 C   0  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 15 16  1  0
  8 12  1  0
  3 17  1  0
  1 18  1  0
 11  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  7  1  0
 21 22  2  0
  5  7  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDC00006>
6.7

><pIC50 value against TTDR00998>
7.6

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -2.1322   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4177    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1546   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -1.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1546   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8691   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    2.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -0.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    3.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  2  0  0  0  0
 13 32  1  0  0  0  0
 14 25  2  0  0  0  0
 15 26  1  0  0  0  0
 15 29  1  0  0  0  0
 16 27  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 26  2  0  0  0  0
 17 25  1  0  0  0  0
 18 32  1  0  0  0  0
 22 18  1  6  0  0  0
 18 33  2  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 29  1  0  0  0  0
 23 24  1  6  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00006>
5.9

><pIC50 value against TTDR00998>
5.2

$$$$
