
  SciTegic01161211233D

 21 24  0  0  0  0            999 V2000
    6.9956   -5.6237    0.0000 C   0  0
    6.2810   -6.8663    0.0000 C   0  0
    6.2823   -6.0357    0.0000 C   0  0
    5.4927   -5.7779    0.0000 O   0  0
    5.4907   -7.1217    0.0000 O   0  0
    7.7424   -6.0418    0.0000 C   0  0
    8.4230   -7.2752    0.0000 C   0  0
    9.0008   -6.5024    0.0000 N   0  0
    8.5389   -5.8150    0.0000 C   0  0
    7.7122   -6.8672    0.0000 C   0  0
    6.9965   -7.2778    0.0000 C   0  0
    8.4256   -8.0990    0.0000 C   0  0
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    6.9982   -8.1025    0.0000 C   0  0
    6.2877   -8.5119    0.0000 C   0  0
    6.2870   -9.3335    0.0000 C   0  0
    7.0027   -9.7440    0.0000 C   0  0
    7.7102   -9.3321    0.0000 C   0  0
    8.8230   -5.0387    0.0000 O   0  0
    5.3175   -7.9301    0.0000 C   0  0
    5.5716   -9.7477    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
 10 11  1  0
 11 14  1  0
  5  2  1  0
 13 12  1  0
 12  7  2  0
  6 10  2  0
  2  3  1  0
 13 14  2  0
  2 11  2  0
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  6  1  1  0
 16 17  1  0
 10  7  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  9 19  2  0
  8  9  1  0
  5 20  1  0
  9  6  1  0
 16 21  1  0
M  END

><pIC50 value against TTDC00166>
6.69897000433602

><pIC50 value against TTDC00006>
5.30102999566398

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -1.9181   -4.2541    0.0000 N   0  0
   -1.9193   -5.0815    0.0000 C   0  0
   -1.2044   -5.4944    0.0000 N   0  0
   -1.2062   -3.8414    0.0000 C   0  0
   -0.4909   -4.2505    0.0000 C   0  0
   -0.4906   -5.0815    0.0000 C   0  0
    0.2995   -5.3393    0.0000 N   0  0
    0.7882   -4.6656    0.0000 N   0  0
    0.2994   -3.9935    0.0000 C   0  0
   -2.6341   -5.4934    0.0000 N   0  0
   -3.3482   -5.0804    0.0000 C   0  0
   -3.3430   -4.2555    0.0000 C   0  0
   -4.0563   -3.8425    0.0000 C   0  0
   -4.7720   -4.2545    0.0000 C   0  0
   -4.7701   -5.0838    0.0000 C   0  0
   -4.0562   -5.4930    0.0000 C   0  0
   -5.4867   -3.8424    0.0000 N   0  0
   -5.4872   -3.0174    0.0000 S   0  0
   -6.2065   -2.6053    0.0000 C   0  0
   -5.0792   -2.3000    0.0000 O   0  0
   -4.6917   -3.2292    0.0000 O   0  0
    0.4696   -6.1469    0.0000 C   0  0
   -0.2011   -6.6704    0.0000 C   0  0
   -0.1954   -7.4771    0.0000 C   0  0
    1.2743   -6.3499    0.0000 C   0  0
    1.6014   -7.1053    0.0000 C   0  0
    1.1979   -7.8635    0.0000 C   0  0
    0.4201   -8.0064    0.0000 C   0  0
   -6.2073   -4.2553    0.0000 C   0  0
   -6.9177   -3.8431    0.0000 C   0  0
   -6.2078   -5.0803    0.0000 C   0  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00166>
7.04575749056067

><pIC50 value against TTDC00006>
8.30102999566398

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   11.9928    0.6875    0.0000 C   0  0
   11.9916   -0.1400    0.0000 C   0  0
   12.7045   -0.5530    0.0000 N   0  0
   13.4239   -0.1396    0.0000 C   0  0
   13.4207    0.6916    0.0000 N   0  0
   12.7025    1.1003    0.0000 C   0  0
   14.1386   -0.5514    0.0000 N   0  0
   14.8527   -0.1383    0.0000 C   0  0
   15.5652   -0.5551    0.0000 C   0  0
   16.2788   -0.1426    0.0000 C   0  0
   16.2785    0.6833    0.0000 C   0  0
   15.5586    1.0949    0.0000 C   0  0
   14.8480    0.6801    0.0000 C   0  0
   12.6986    1.9253    0.0000 C   0  0
   13.3652    2.4139    0.0000 S   0  0
   13.1066    3.1973    0.0000 C   0  0
   12.2816    3.1935    0.0000 N   0  0
   12.0305    2.4078    0.0000 C   0  0
   11.3115    2.0028    0.0000 C   0  0
   13.5884    3.8671    0.0000 C   0  0
   16.9920    1.0973    0.0000 N   0  0
   17.7074    0.6865    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00166>
6.04143611677803

><pIC50 value against TTDC00006>
7.74472749489669

$$$$

  SciTegic12011114592D

 33 36  0  0  0  0            999 V2000
   24.2361  -18.2875    0.0000 N   0  0
   24.2349  -19.1148    0.0000 C   0  0
   24.9497  -19.5277    0.0000 N   0  0
   24.9479  -17.8747    0.0000 C   0  0
   25.6633  -18.2838    0.0000 C   0  0
   25.6636  -19.1149    0.0000 C   0  0
   26.4536  -19.3727    0.0000 N   0  0
   26.9424  -18.6990    0.0000 N   0  0
   26.4536  -18.0268    0.0000 C   0  0
   23.5201  -19.5268    0.0000 N   0  0
   22.8060  -19.1137    0.0000 C   0  0
   22.8112  -18.2888    0.0000 C   0  0
   22.0979  -17.8758    0.0000 N   0  0
   21.3821  -18.2878    0.0000 C   0  0
   21.3841  -19.1171    0.0000 C   0  0
   22.0980  -19.5263    0.0000 C   0  0
   20.6674  -17.8757    0.0000 N   0  0
   20.6670  -17.0507    0.0000 S   0  0
   19.9523  -16.6386    0.0000 C   0  0
   21.0750  -16.3333    0.0000 O   0  0
   21.4625  -17.2625    0.0000 O   0  0
   26.6238  -20.1802    0.0000 C   0  0
   25.9530  -20.7038    0.0000 C   0  0
   25.9588  -21.5105    0.0000 C   0  0
   27.4284  -20.3833    0.0000 C   0  0
   27.7556  -21.1386    0.0000 C   0  0
   27.3521  -21.8969    0.0000 C   0  0
   26.5742  -22.0397    0.0000 C   0  0
   19.9532  -18.2886    0.0000 C   0  0
   19.2385  -17.8765    0.0000 C   0  0
   18.5242  -18.2894    0.0000 N   0  0
   17.7730  -17.9576    0.0000 C   0  0
   18.4410  -19.1132    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
  5  4  2  0
 33 31  1  0
M  END

><pIC50 value against TTDC00166>
8

><pIC50 value against TTDC00006>
6.58502665202918

$$$$

  SciTegic12011114592D

 36 40  0  0  0  0            999 V2000
    1.1194    1.0667    0.0000 N   0  0
    1.1182    0.2393    0.0000 C   0  0
    1.8331   -0.1735    0.0000 N   0  0
    1.8313    1.4795    0.0000 C   0  0
    2.5466    1.0703    0.0000 C   0  0
    2.5469    0.2393    0.0000 C   0  0
    3.3370   -0.0185    0.0000 N   0  0
    3.8257    0.6552    0.0000 N   0  0
    3.3369    1.3273    0.0000 C   0  0
    0.4034   -0.1726    0.0000 N   0  0
   -0.3107    0.2405    0.0000 C   0  0
   -0.3055    1.0653    0.0000 C   0  0
   -1.0188    1.4783    0.0000 C   0  0
   -1.7345    1.0663    0.0000 C   0  0
   -1.7326    0.2371    0.0000 C   0  0
   -1.0187   -0.1722    0.0000 C   0  0
   -2.4492    1.4785    0.0000 N   0  0
   -2.4497    2.3035    0.0000 S   0  0
   -3.1644    2.7156    0.0000 C   0  0
   -2.0417    3.0208    0.0000 O   0  0
   -1.6542    2.0917    0.0000 O   0  0
    3.5071   -0.8261    0.0000 C   0  0
    2.8364   -1.3496    0.0000 C   0  0
    2.8421   -2.1563    0.0000 C   0  0
    4.3118   -1.0291    0.0000 C   0  0
    4.6389   -1.7844    0.0000 C   0  0
    4.2354   -2.5427    0.0000 C   0  0
    3.4576   -2.6855    0.0000 C   0  0
   -3.1635    1.0656    0.0000 C   0  0
   -3.8782    1.4777    0.0000 C   0  0
   -4.5924    1.0648    0.0000 N   0  0
   -5.3073    1.4836    0.0000 C   0  0
   -6.0223    1.0742    0.0000 C   0  0
   -6.0268    0.2489    0.0000 O   0  0
   -5.3087   -0.1654    0.0000 C   0  0
   -4.5903    0.2456    0.0000 C   0  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00166>
7.63827216398241

><pIC50 value against TTDC00006>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2453    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.5348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.7718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.8581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8707   -3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 12  2  0  0  0  0
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 15 14  1  0  0  0  0
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 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00166>
7.09691001300806

><pIC50 value against TTDC00006>
7.13667713987954

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   12.2111  -17.1958    0.0000 N   0  0
   12.2099  -18.0232    0.0000 C   0  0
   12.9247  -18.4360    0.0000 N   0  0
   12.9229  -16.7830    0.0000 C   0  0
   13.6383  -17.1922    0.0000 C   0  0
   13.6386  -18.0232    0.0000 C   0  0
   14.4286  -18.2810    0.0000 N   0  0
   14.9174  -17.6073    0.0000 N   0  0
   14.4286  -16.9352    0.0000 C   0  0
   11.4951  -18.4351    0.0000 N   0  0
   10.7810  -18.0220    0.0000 C   0  0
   10.7862  -17.1972    0.0000 C   0  0
   10.0729  -16.7842    0.0000 N   0  0
    9.3571  -17.1962    0.0000 C   0  0
    9.3591  -18.0254    0.0000 C   0  0
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    9.0500  -15.2417    0.0000 O   0  0
    9.4375  -16.1708    0.0000 O   0  0
   14.5988  -19.0886    0.0000 C   0  0
   13.9280  -19.6121    0.0000 C   0  0
   13.9338  -20.4188    0.0000 C   0  0
   15.4034  -19.2916    0.0000 C   0  0
   15.7306  -20.0469    0.0000 C   0  0
   15.3271  -20.8052    0.0000 C   0  0
   14.5492  -20.9480    0.0000 C   0  0
    7.9282  -17.1969    0.0000 C   0  0
    7.2135  -16.7848    0.0000 C   0  0
    6.4992  -17.1977    0.0000 N   0  0
    5.7480  -16.8660    0.0000 C   0  0
    5.1963  -17.4794    0.0000 C   0  0
    5.6092  -18.1937    0.0000 C   0  0
    6.4160  -18.0216    0.0000 C   0  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
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 18 19  1  0
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 18 20  2  0
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 18 21  2  0
  2 10  1  0
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  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
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 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00166>
8

><pIC50 value against TTDC00006>
6.45593195564972

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
    3.1197   -4.4229    0.0000 C   0  0
    3.1184   -5.2505    0.0000 C   0  0
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    3.8294   -4.0100    0.0000 C   0  0
    5.2656   -5.6618    0.0000 N   0  0
    5.9796   -5.2486    0.0000 C   0  0
    6.6920   -5.6654    0.0000 C   0  0
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    6.6855   -4.0154    0.0000 C   0  0
    5.9748   -4.4302    0.0000 C   0  0
    3.8254   -3.1850    0.0000 C   0  0
    4.4920   -2.6964    0.0000 S   0  0
    4.2334   -1.9130    0.0000 C   0  0
    3.4084   -1.9168    0.0000 N   0  0
    3.1573   -2.7027    0.0000 C   0  0
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    4.7152   -1.2433    0.0000 C   0  0
    8.1189   -4.0130    0.0000 O   0  0
    8.8343   -4.4238    0.0000 C   0  0
    6.6818   -3.1904    0.0000 O   0  0
    7.3945   -2.7747    0.0000 C   0  0
    8.1203   -5.6652    0.0000 O   0  0
    8.1207   -6.4902    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00166>
6.1511952989482

><pIC50 value against TTDC00006>
9.39794000867204

$$$$

  CDK    9/16/09,9:56
 
 18 20  0  0  0  0  0  0  0  0999 V2000
    1.7086   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12  9  2  0  0  0  0 
  8  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
5.49485002168009

><pIC50 value against TTDC00006>
7.15490195998574

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
6.49485002168009

><pIC50 value against TTDC00006>
5.95860731484178

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    3.9100  -24.6861    0.0000 C   0  0
    3.9070  -25.5136    0.0000 C   0  0
    4.6189  -25.9280    0.0000 N   0  0
    5.3390  -25.5164    0.0000 C   0  0
    5.3378  -24.6853    0.0000 N   0  0
    4.6207  -24.2749    0.0000 C   0  0
    6.0529  -25.9298    0.0000 N   0  0
    6.7678  -25.5182    0.0000 C   0  0
    7.4792  -25.9366    0.0000 C   0  0
    8.1937  -25.5258    0.0000 C   0  0
    8.1953  -24.7000    0.0000 C   0  0
    7.4764  -24.2868    0.0000 C   0  0
    6.7649  -24.6999    0.0000 C   0  0
    4.6186  -23.4500    0.0000 C   0  0
    5.2862  -22.9630    0.0000 S   0  0
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    3.9516  -22.9662    0.0000 C   0  0
    3.2318  -23.3693    0.0000 C   0  0
    5.4571  -21.4729    0.0000 N   0  0
    8.9096  -24.2876    0.0000 N   0  0
    9.6207  -24.7026    0.0000 C   0  0
   10.3330  -24.2936    0.0000 C   0  0
   10.3373  -23.4684    0.0000 N   0  0
    9.6231  -23.0537    0.0000 C   0  0
    8.9046  -23.4643    0.0000 C   0  0
   11.0533  -23.0587    0.0000 C   0  0
   11.7662  -23.4704    0.0000 O   0  0
   11.0566  -22.2303    0.0000 C   0  0
    6.2819  -21.4904    0.0000 C   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
  6 14  1  0
 20 30  1  0
M  END

><pIC50 value against TTDC00166>
6.07007043991541

><pIC50 value against TTDC00006>
7.92081875395237

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   10.9944  -23.2208    0.0000 N   0  0
   10.9932  -24.0482    0.0000 C   0  0
   11.7081  -24.4610    0.0000 N   0  0
   11.7063  -22.8080    0.0000 C   0  0
   12.4216  -23.2172    0.0000 C   0  0
   12.4219  -24.0482    0.0000 C   0  0
   13.2120  -24.3060    0.0000 N   0  0
   13.7007  -23.6323    0.0000 N   0  0
   13.2119  -22.9602    0.0000 C   0  0
   10.2784  -24.4601    0.0000 N   0  0
    9.5643  -24.0470    0.0000 C   0  0
    9.5695  -23.2222    0.0000 C   0  0
    8.8562  -22.8092    0.0000 N   0  0
    8.1405  -23.2212    0.0000 C   0  0
    8.1424  -24.0504    0.0000 C   0  0
    8.8563  -24.4597    0.0000 C   0  0
    7.4258  -22.8090    0.0000 N   0  0
    7.4253  -21.9840    0.0000 S   0  0
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    8.2208  -22.1958    0.0000 O   0  0
   13.3821  -25.1136    0.0000 C   0  0
   12.7114  -25.6371    0.0000 C   0  0
   12.7171  -26.4438    0.0000 C   0  0
   14.1868  -25.3166    0.0000 C   0  0
   14.5139  -26.0719    0.0000 C   0  0
   14.1104  -26.8302    0.0000 C   0  0
   13.3326  -26.9730    0.0000 C   0  0
    6.7115  -23.2219    0.0000 C   0  0
    5.9968  -22.8098    0.0000 C   0  0
    5.2826  -23.2227    0.0000 N   0  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
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 22 23  1  0
 23 24  1  0
 22 25  1  0
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 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00166>
8.52287874528034

><pIC50 value against TTDC00006>
6.74472749489669

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   -1.8768  -10.1481    0.0000 N   0  0
   -1.8780  -10.9756    0.0000 C   0  0
   -1.1631  -11.3885    0.0000 N   0  0
   -1.1649   -9.7352    0.0000 C   0  0
   -0.4493  -10.1445    0.0000 C   0  0
   -0.4490  -10.9756    0.0000 C   0  0
    0.3412  -11.2335    0.0000 N   0  0
    0.8301  -10.5597    0.0000 N   0  0
    0.3412   -9.8874    0.0000 C   0  0
   -2.5930  -11.3876    0.0000 N   0  0
   -3.3072  -10.9744    0.0000 C   0  0
   -3.3020  -10.1495    0.0000 C   0  0
   -4.0155   -9.7364    0.0000 C   0  0
   -4.7315  -10.1485    0.0000 C   0  0
   -4.7295  -10.9778    0.0000 C   0  0
   -4.0154  -11.3872    0.0000 C   0  0
   -5.4463   -9.7362    0.0000 N   0  0
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   -6.1662   -8.4988    0.0000 C   0  0
   -5.0386   -8.1935    0.0000 O   0  0
   -4.6510   -9.1228    0.0000 O   0  0
    0.5114  -12.0413    0.0000 C   0  0
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   -0.1537  -13.3718    0.0000 C   0  0
    1.3162  -12.2443    0.0000 C   0  0
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    1.2399  -13.7583    0.0000 C   0  0
    0.4618  -13.9011    0.0000 C   0  0
   -6.1671  -10.1492    0.0000 C   0  0
   -6.1675  -10.9743    0.0000 C   0  0
   -6.8773  -11.3854    0.0000 C   0  0
   -6.8774  -12.2098    0.0000 C   0  0
   -6.1675  -12.6228    0.0000 N   0  0
   -5.4435  -12.2054    0.0000 C   0  0
   -5.4471  -11.3824    0.0000 C   0  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
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 10 11  1  0
 11 12  2  0
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 22 23  1  0
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 28 24  1  0
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 17 29  1  0
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 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
 16 11  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00166>
7.63827216398241

><pIC50 value against TTDC00006>
7.52287874528034

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   11.7362   -5.2157    0.0000 C   0  0
   11.7349   -6.0433    0.0000 C   0  0
   12.4479   -6.4563    0.0000 N   0  0
   13.1672   -6.0428    0.0000 C   0  0
   13.1641   -5.2117    0.0000 N   0  0
   12.4459   -4.8030    0.0000 C   0  0
   13.8821   -6.4546    0.0000 N   0  0
   14.5962   -6.0415    0.0000 C   0  0
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   12.4421   -3.9780    0.0000 C   0  0
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   11.7738   -3.4955    0.0000 C   0  0
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   13.2596   -1.9893    0.0000 N   0  0
   16.7354   -4.8058    0.0000 O   0  0
   17.4509   -5.2168    0.0000 C   0  0
   15.2984   -3.9833    0.0000 O   0  0
   16.0110   -3.5676    0.0000 C   0  0
   16.7369   -6.4580    0.0000 O   0  0
   16.7372   -7.2830    0.0000 C   0  0
   14.0846   -1.9857    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
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 16 20  1  0
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 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00166>
6.43533393574791

><pIC50 value against TTDC00006>
9

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.5126    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4436    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8956    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4831    0.2685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
5.59859945921846

><pIC50 value against TTDC00006>
8.16115090926274

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDC00166>
5.0087739243075

><pIC50 value against TTDC00006>
6.11918640771921

$$$$

  SciTegic12011114592D

 32 35  0  0  0  0            999 V2000
   15.4621    1.5252    0.0000 O   0  0
   21.8861    1.1167    0.0000 N   0  0
   21.8849    0.2893    0.0000 C   0  0
   22.5997   -0.1235    0.0000 N   0  0
   22.5979    1.5295    0.0000 C   0  0
   23.3133    1.1203    0.0000 C   0  0
   23.3136    0.2893    0.0000 C   0  0
   24.1036    0.0315    0.0000 N   0  0
   24.5924    0.7052    0.0000 N   0  0
   24.1036    1.3773    0.0000 C   0  0
   21.1701   -0.1226    0.0000 N   0  0
   20.4560    0.2905    0.0000 C   0  0
   20.4612    1.1153    0.0000 C   0  0
   19.7479    1.5283    0.0000 C   0  0
   19.0321    1.1163    0.0000 C   0  0
   19.0341    0.2871    0.0000 C   0  0
   19.7480   -0.1222    0.0000 C   0  0
   18.3174    1.5285    0.0000 N   0  0
   18.3170    2.3535    0.0000 S   0  0
   17.6023    2.7656    0.0000 C   0  0
   18.7250    3.0708    0.0000 O   0  0
   19.1125    2.1417    0.0000 O   0  0
   24.2738   -0.7761    0.0000 C   0  0
   23.6030   -1.2996    0.0000 C   0  0
   23.6088   -2.1063    0.0000 C   0  0
   25.0784   -0.9791    0.0000 C   0  0
   25.4056   -1.7344    0.0000 C   0  0
   25.0021   -2.4927    0.0000 C   0  0
   24.2242   -2.6355    0.0000 C   0  0
   17.6032    1.1156    0.0000 C   0  0
   16.8885    1.5277    0.0000 C   0  0
   16.1742    1.1148    0.0000 C   0  0
 15 16  1  0
  6  5  2  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 15 18  1  0
  8  9  1  0
 18 19  1  0
  9 10  2  0
 19 20  1  0
 10  6  1  0
 19 21  2  0
  5  2  1  0
 19 22  2  0
  3 11  1  0
  8 23  1  0
  6  7  1  0
 11 12  1  0
 12 13  2  0
  3  4  1  0
 13 14  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
  4  7  2  0
 18 30  1  0
 14 15  2  0
 30 31  1  0
  2  3  2  0
 31 32  1  0
 32  1  1  0
M  END

><pIC50 value against TTDC00166>
8.22184874961636

><pIC50 value against TTDC00006>
8.22184874961636

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
    3.1092  -12.7439    0.0000 C   0  0
    3.8220  -13.1567    0.0000 N   0  0
    4.5414  -12.7433    0.0000 C   0  0
    4.5382  -11.9123    0.0000 N   0  0
    3.8201  -11.5034    0.0000 C   0  0
    5.2562  -13.1551    0.0000 N   0  0
    5.9703  -12.7420    0.0000 C   0  0
    6.6827  -13.1588    0.0000 C   0  0
    7.3963  -12.7463    0.0000 C   0  0
    7.3961  -11.9204    0.0000 C   0  0
    6.6761  -11.5088    0.0000 C   0  0
    5.9655  -11.9236    0.0000 C   0  0
    3.8162  -10.6785    0.0000 C   0  0
    4.4828  -10.1899    0.0000 S   0  0
    4.2244   -9.4061    0.0000 C   0  0
    3.3992   -9.4103    0.0000 N   0  0
    3.1481  -10.1961    0.0000 C   0  0
    2.4291  -10.6009    0.0000 C   0  0
    4.6337   -8.6898    0.0000 N   0  0
    5.4587   -8.6863    0.0000 C   0  0
    5.8681   -7.9700    0.0000 C   0  0
    8.1095  -11.5064    0.0000 C   0  0
    8.8249  -11.9172    0.0000 N   0  0
    9.5385  -11.5032    0.0000 C   0  0
   10.2560  -11.9122    0.0000 O   0  0
    9.5388  -10.6763    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 11 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00166>
6.61978875828839

><pIC50 value against TTDC00006>
8.30102999566398

$$$$

  SciTegic01161211253D

 21 25  0  0  0  0            999 V2000
   -2.8246    3.8041    0.0000 C   0  0
   -3.5392    2.5614    0.0000 C   0  0
   -3.5379    3.3920    0.0000 C   0  0
   -4.3276    3.6500    0.0000 O   0  0
   -4.8169    2.9786    0.0000 C   0  0
   -4.3296    2.3059    0.0000 O   0  0
   -2.0778    3.3859    0.0000 C   0  0
   -1.3971    2.1525    0.0000 C   0  0
   -0.8192    2.9253    0.0000 N   0  0
   -1.2812    3.6128    0.0000 C   0  0
   -2.1079    2.5606    0.0000 C   0  0
   -2.8237    2.1498    0.0000 C   0  0
   -1.3945    1.3286    0.0000 C   0  0
   -2.1110    0.9128    0.0000 C   0  0
   -2.8220    1.3252    0.0000 C   0  0
   -3.5325    0.9156    0.0000 C   0  0
   -3.5332    0.0940    0.0000 C   0  0
   -2.8175   -0.3164    0.0000 C   0  0
   -2.1099    0.0954    0.0000 C   0  0
   -0.9971    4.3959    0.0000 O   0  0
   -1.3930   -0.3162    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 15  1  0
  4  5  1  0
 14 13  1  0
 13  8  2  0
  5  6  1  0
  6  2  1  0
 14 15  2  0
  7 11  2  0
 15 16  1  0
  2 12  2  0
 16 17  2  0
 17 18  1  0
  7  1  1  0
 18 19  2  0
 19 14  1  0
  1  3  2  0
 10 20  2  0
 11  8  1  0
 19 21  1  0
M  END

><pIC50 value against TTDC00166>
6.66958622665081

><pIC50 value against TTDC00006>
5.66958622665081

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   21.6813  -23.8122    0.0000 N   0  0
   21.6802  -24.6397    0.0000 C   0  0
   22.3951  -25.0526    0.0000 N   0  0
   22.3933  -23.3993    0.0000 C   0  0
   23.1088  -23.8086    0.0000 C   0  0
   23.1090  -24.6397    0.0000 C   0  0
   23.8992  -24.8976    0.0000 N   0  0
   24.3880  -24.2238    0.0000 N   0  0
   23.8992  -23.5516    0.0000 C   0  0
   20.9652  -25.0517    0.0000 N   0  0
   20.2509  -24.6385    0.0000 C   0  0
   20.2562  -23.8136    0.0000 C   0  0
   19.5428  -23.4005    0.0000 N   0  0
   18.8269  -23.8126    0.0000 C   0  0
   18.8289  -24.6419    0.0000 C   0  0
   19.5429  -25.0513    0.0000 C   0  0
   18.1121  -23.4003    0.0000 N   0  0
   18.1116  -22.5752    0.0000 S   0  0
   17.3969  -22.1630    0.0000 C   0  0
   18.5197  -21.8578    0.0000 O   0  0
   18.9073  -22.7870    0.0000 O   0  0
   24.0695  -25.7053    0.0000 C   0  0
   23.3985  -26.2289    0.0000 C   0  0
   23.4043  -27.0357    0.0000 C   0  0
   24.8742  -25.9084    0.0000 C   0  0
   25.2014  -26.6638    0.0000 C   0  0
   24.7979  -27.4222    0.0000 C   0  0
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   17.3977  -23.8133    0.0000 C   0  0
   17.3982  -24.6384    0.0000 C   0  0
   16.6826  -25.0495    0.0000 C   0  0
   16.6827  -25.8739    0.0000 C   0  0
   17.3982  -26.2868    0.0000 N   0  0
   18.1149  -25.8695    0.0000 C   0  0
   18.1113  -25.0465    0.0000 C   0  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  2  0
 33 34  1  0
 16 11  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00166>
7.88605664769316

><pIC50 value against TTDC00006>
7.02227639471115

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2206  -22.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369  -22.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340  -21.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188  -20.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943  -22.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976  -21.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825  -21.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643  -21.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771  -22.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902  -21.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779  -21.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614  -21.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580  -22.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724  -22.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705  -20.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894  -19.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143  -19.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469  -20.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629  -21.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634  -22.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752  -22.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904  -22.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893  -21.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729  -20.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834  -18.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976  -17.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129  -16.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382  -16.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464  -17.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294  -18.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  8 10  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
5.53760200210104

><pIC50 value against TTDC00006>
8.24412514432751

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  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
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDC00166>
5.28149831113273

><pIC50 value against TTDC00006>
6.72124639904717

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.9985  -17.6763    0.0000 C   0  0
    2.9953  -18.5040    0.0000 C   0  0
    3.7073  -18.9184    0.0000 N   0  0
    4.4276  -18.5067    0.0000 C   0  0
    4.4263  -17.6756    0.0000 N   0  0
    3.7091  -17.2652    0.0000 C   0  0
    5.1415  -18.9202    0.0000 N   0  0
    5.8565  -18.5086    0.0000 C   0  0
    6.5681  -18.9270    0.0000 C   0  0
    7.2825  -18.5162    0.0000 C   0  0
    7.2842  -17.6903    0.0000 C   0  0
    6.5652  -17.2770    0.0000 C   0  0
    5.8536  -17.6902    0.0000 C   0  0
    3.7071  -16.4402    0.0000 C   0  0
    4.3748  -15.9531    0.0000 S   0  0
    4.1180  -15.1687    0.0000 C   0  0
    3.2928  -15.1710    0.0000 N   0  0
    3.0399  -15.9563    0.0000 C   0  0
    2.3201  -16.3594    0.0000 C   0  0
    4.5457  -14.4628    0.0000 N   0  0
    7.9986  -17.2778    0.0000 N   0  0
    8.7097  -17.6928    0.0000 C   0  0
    9.4221  -17.2839    0.0000 C   0  0
    9.4264  -16.4585    0.0000 O   0  0
    8.7121  -16.0438    0.0000 C   0  0
    7.9934  -16.4545    0.0000 C   0  0
    5.3705  -14.4802    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00166>
5.40616033891873

><pIC50 value against TTDC00006>
7.72124639904717

$$$$

  CDK    9/16/09,9:56

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.4497  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1662  -14.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633  -13.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316  -13.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466  -13.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647  -13.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -14.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510  -13.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674  -13.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708  -14.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565  -14.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583  -12.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394  -11.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145  -11.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922  -13.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927  -14.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -14.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200  -14.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189  -13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024  -13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455  -11.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266  -10.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -9.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030  -10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573   -9.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
5.95860731484178

><pIC50 value against TTDC00006>
8.55284196865778

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   12.9693    2.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7762    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    5.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    3.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0931    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
6.63827216398241

><pIC50 value against TTDC00006>
8.22914798835786

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.0630   -6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -5.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -6.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -6.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -6.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -4.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -5.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -6.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
6.46852108295774

><pIC50 value against TTDC00006>
8.45593195564972

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   13.5260  -25.0001    0.0000 C   0  0
   13.5229  -25.8276    0.0000 C   0  0
   14.2349  -26.2422    0.0000 N   0  0
   14.9551  -25.8304    0.0000 C   0  0
   14.9539  -24.9993    0.0000 N   0  0
   14.2366  -24.5889    0.0000 C   0  0
   15.6690  -26.2438    0.0000 N   0  0
   16.3840  -25.8323    0.0000 C   0  0
   17.0956  -26.2507    0.0000 C   0  0
   17.8101  -25.8398    0.0000 C   0  0
   17.8117  -25.0140    0.0000 C   0  0
   17.0927  -24.6007    0.0000 C   0  0
   16.3811  -25.0140    0.0000 C   0  0
   14.2346  -23.7639    0.0000 C   0  0
   14.9023  -23.2768    0.0000 S   0  0
   14.6457  -22.4925    0.0000 C   0  0
   13.8205  -22.4948    0.0000 N   0  0
   13.5675  -23.2800    0.0000 C   0  0
   12.8477  -23.6832    0.0000 C   0  0
   18.5261  -24.6016    0.0000 N   0  0
   19.2372  -25.0166    0.0000 C   0  0
   19.9496  -24.6076    0.0000 C   0  0
   19.9539  -23.7823    0.0000 N   0  0
   19.2395  -23.3675    0.0000 C   0  0
   18.5210  -23.7781    0.0000 C   0  0
   20.6698  -23.3725    0.0000 C   0  0
   21.3829  -23.7842    0.0000 O   0  0
   20.6731  -22.5441    0.0000 C   0  0
   15.1289  -21.8238    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 23 26  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 26 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00166>
5.72262002533275

><pIC50 value against TTDC00006>
8.08618614761628

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
    0.0665    4.5057    0.0000 F   0  0
   -0.1884    3.7211    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    0.1087    2.3234    0.0000 C   0  0
   -0.6983    2.1518    0.0000 C   0  0
   -1.2503    2.7649    0.0000 C   0  0
   -0.9954    3.5496    0.0000 C   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -1.7602    1.1957    0.0000 O   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.0668   -2.3479    0.0000 N   0  0
    4.7812   -2.7604    0.0000 C   0  0
    4.7812   -3.5854    0.0000 C   0  0
    4.0668   -3.9979    0.0000 O   0  0
    3.3523   -3.5854    0.0000 C   0  0
    3.3523   -2.7604    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
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 30 31  1  0
M  END

><pIC50 value against TTDC00166>
5.82390874094432

><pIC50 value against TTDC00006>
8

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
   19.6736  -11.1083    0.0000 N   0  0
   19.6724  -11.9357    0.0000 C   0  0
   20.3872  -12.3485    0.0000 N   0  0
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 28 24  1  0
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M  END

><pIC50 value against TTDC00166>
8.15490195998574

><pIC50 value against TTDC00006>
7.76955107862173

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
    7.9911   -5.9339    0.0000 N   0  0
    7.9900   -6.7614    0.0000 C   0  0
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 17 29  1  0
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  1  2  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00166>
8.30102999566398

><pIC50 value against TTDC00006>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

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    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00166>
6.40011692792631

><pIC50 value against TTDC00006>
5.97839728397176

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   18.2986   -5.7125    0.0000 N   0  0
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M  END

><pIC50 value against TTDC00166>
8.30102999566398

><pIC50 value against TTDC00006>
7.69897000433602

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
    0.2527  -22.8523    0.0000 N   0  0
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   -4.0306  -22.8534    0.0000 C   0  0
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 14 15  1  0
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 17 29  1  0
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M  END

><pIC50 value against TTDC00166>
8.39794000867204

><pIC50 value against TTDC00006>
6.95860731484177

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
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 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00166>
9.39794000867204

><pIC50 value against TTDC00006>
9.22184874961636

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -3.9359   -0.0958    0.0000 C   0  0
   -3.9370   -0.9234    0.0000 C   0  0
   -3.2220   -1.3364    0.0000 C   0  0
   -3.2238    0.3171    0.0000 C   0  0
   -2.5082   -0.0922    0.0000 C   0  0
   -2.5080   -0.9234    0.0000 C   0  0
   -1.7173   -1.1801    0.0000 N   0  0
   -1.2288   -0.5074    0.0000 C   0  0
   -1.7177    0.1648    0.0000 C   0  0
   -1.4629    0.9498    0.0000 N   0  0
   -0.6558    1.1216    0.0000 O   0  0
   -0.4036   -0.5071    0.0000 C   0  0
    0.0800   -1.1748    0.0000 C   0  0
    0.8648   -0.9195    0.0000 N   0  0
   -0.1754   -1.9595    0.0000 O   0  0
    0.0795    0.1603    0.0000 C   0  0
    0.8642   -0.0943    0.0000 C   0  0
    1.4751    0.4573    0.0000 C   0  0
    1.3025    1.2638    0.0000 C   0  0
    0.5136    1.5157    0.0000 C   0  0
   -0.0938    0.9624    0.0000 C   0  0
   -4.6505    0.3166    0.0000 O   0  0
    0.3374    2.3214    0.0000 N   0  3
   -0.4488    2.5722    0.0000 O   0  0
    0.9477    2.8770    0.0000 O   0  5
  8 12  2  0
 12 13  1  0
  2  3  1  0
  3  6  2  0
 13 14  1  0
 14 17  1  0
 16 12  1  0
  1  2  2  0
 13 15  2  0
  5  4  2  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  9 10  2  0
  1 22  1  0
  5  6  1  0
 10 11  1  0
 23 24  2  0
 23 25  1  0
 20 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDC00166>
7.88605664769316

><pIC50 value against TTDC00006>
6

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.4134    3.0110    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875    2.4645    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1155    1.7031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1245    2.5878    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9411    1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6534    1.3549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2769    1.9005    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9501    2.6631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1031    1.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5314    1.2150    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4995    2.6436    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6941    0.9938    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0976    0.2743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6762   -0.4350    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9226    0.2640    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0806   -1.1498    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6652   -1.8549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0689   -2.5693    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8911   -2.5770    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3078   -1.8643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9017   -1.1528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3243    2.6621    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7526    1.9570    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3562    1.2335    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7846    0.5284    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2982   -3.2945    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9610   -4.0445    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5700   -4.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.1939    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1219   -3.3857    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  8  4  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  7  9  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 19 26  1  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00166>
6.39794000867204

><pIC50 value against TTDC00006>
5.3767507096021

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
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    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00166>
8.49485002168009

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211253D

 18 20  0  0  0  0            999 V2000
   14.5784   -8.6163    0.0000 C   0  0
   14.5772   -9.4432    0.0000 C   0  0
   15.2916   -9.8558    0.0000 C   0  0
   15.2898   -8.2037    0.0000 C   0  0
   16.0049   -8.6127    0.0000 C   0  0
   16.0057   -9.4390    0.0000 C   0  0
   16.7206   -9.8498    0.0000 N   0  0
   16.7149   -8.1987    0.0000 C   0  0
   17.4304   -8.6057    0.0000 C   0  0
   17.4381   -9.4321    0.0000 C   0  0
   18.2265   -9.6803    0.0000 N   0  0
   18.7061   -9.0071    0.0000 N   0  0
   18.2141   -8.3430    0.0000 C   0  0
   18.4616   -7.5565    0.0000 C   0  0
   16.7106   -7.3741    0.0000 O   0  0
   17.4224   -6.9580    0.0000 C   0  0
   13.8642   -8.2042    0.0000 O   0  0
   13.1502   -8.6166    0.0000 C   0  0
  8  5  1  0
  9 10  1  0
  5  4  2  0
  4  1  1  0
  2  3  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
  8 15  1  0
  7 10  2  0
 15 16  1  0
  1  2  2  0
  1 17  1  0
  9  8  2  0
 17 18  1  0
M  END

><pIC50 value against TTDC00166>
6.69897000433602

><pIC50 value against TTDC00006>
5.45593195564972

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDC00166>
5.79588001734407

><pIC50 value against TTDC00006>
7.32790214206428

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
    8.6111    0.3250    0.0000 C   0  0
    8.6099   -0.5023    0.0000 C   0  0
    9.3247   -0.9152    0.0000 C   0  0
    9.3229    0.7378    0.0000 C   0  0
   10.0383    0.3287    0.0000 C   0  0
   10.0391   -0.4982    0.0000 C   0  0
   10.7544   -0.9091    0.0000 N   0  0
   11.4694   -0.4944    0.0000 C   0  0
   11.4646    0.3356    0.0000 N   0  0
   10.7487    0.7428    0.0000 C   0  0
   10.7444    1.5678    0.0000 N   0  0
   11.4566    1.9841    0.0000 C   0  0
   12.1723    1.5699    0.0000 C   0  0
   12.8841    1.9855    0.0000 C   0  0
   12.8801    2.8114    0.0000 C   0  0
   12.1585    3.2199    0.0000 C   0  0
   11.4496    2.8019    0.0000 C   0  0
    7.8951   -0.9143    0.0000 O   0  0
    7.1810   -0.5012    0.0000 C   0  0
    6.4662   -0.9131    0.0000 C   0  0
    5.7509   -0.4924    0.0000 C   0  0
    5.0382   -0.9009    0.0000 C   0  0
    5.0333   -1.7262    0.0000 N   0  0
    5.7473   -2.1415    0.0000 C   0  0
    6.4662   -1.7314    0.0000 C   0  0
    4.3169   -2.1354    0.0000 C   0  0
   13.5919    3.2286    0.0000 N   0  0
   14.3091    2.8209    0.0000 C   0  0
   15.0208    3.2381    0.0000 N   0  0
   14.3145    1.9959    0.0000 O   0  0
   15.7380    2.8303    0.0000 C   0  0
   15.7402    2.0031    0.0000 C   0  0
   16.4566    1.5954    0.0000 C   0  0
   17.1693    2.0127    0.0000 C   0  0
   17.1611    2.8419    0.0000 C   0  0
   16.4442    3.2459    0.0000 C   0  0
   16.4616    0.7704    0.0000 F   0  0
  5  4  2  0
  2 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  2  3  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 23 26  1  0
  5  6  1  0
 15 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  6  7  1  0
 29 31  1  0
 14 15  2  0
 31 32  2  0
  1  2  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 31  1  0
 17 12  1  0
 33 37  1  0
M  END

><pIC50 value against TTDC00166>
5

><pIC50 value against TTDC00006>
5.57186520597121

$$$$

  SciTegic12011114592D

 37 41  0  0  0  0            999 V2000
    4.9413    1.7461    0.0000 N   0  0
    4.9351    2.5745    0.0000 C   0  0
    4.2189    2.9767    0.0000 C   0  0
    3.5079    2.5574    0.0000 O   0  0
    3.5178    1.7315    0.0000 C   0  0
    4.2387    1.3249    0.0000 C   0  0
   11.3652    1.3375    0.0000 N   0  0
   11.3641    0.5102    0.0000 C   0  0
   12.0789    0.0973    0.0000 N   0  0
   12.0771    1.7503    0.0000 C   0  0
   12.7925    1.3412    0.0000 C   0  0
   12.7927    0.5101    0.0000 C   0  0
   13.5828    0.2523    0.0000 N   0  0
   14.0715    0.9260    0.0000 N   0  0
   13.5828    1.5982    0.0000 C   0  0
   10.6493    0.0982    0.0000 N   0  0
    9.9351    0.5113    0.0000 C   0  0
    9.9404    1.3362    0.0000 C   0  0
    9.2271    1.7492    0.0000 C   0  0
    8.5113    1.3372    0.0000 C   0  0
    8.5133    0.5079    0.0000 C   0  0
    9.2272    0.0987    0.0000 C   0  0
    7.7966    1.7493    0.0000 N   0  0
    7.7961    2.5743    0.0000 S   0  0
    7.0815    2.9864    0.0000 C   0  0
    8.2042    3.2917    0.0000 O   0  0
    8.5917    2.3625    0.0000 O   0  0
   13.7530   -0.5552    0.0000 C   0  0
   13.0822   -1.0788    0.0000 C   0  0
   13.0880   -1.8855    0.0000 C   0  0
   14.5576   -0.7583    0.0000 C   0  0
   14.8848   -1.5136    0.0000 C   0  0
   14.4813   -2.2719    0.0000 C   0  0
   13.7034   -2.4147    0.0000 C   0  0
    7.0823    1.3364    0.0000 C   0  0
    6.3677    1.7485    0.0000 C   0  0
    5.6534    1.3356    0.0000 C   0  0
 17 18  2  0
  9 12  2  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
 21 22  2  0
 22 17  1  0
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 20 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 24 25  1  0
  5  6  1  0
 24 26  2  0
  1  2  1  0
 24 27  2  0
 13 28  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
  8 16  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 32  1  0
  1  6  1  0
 23 35  1  0
 16 17  1  0
 35 36  1  0
  8  9  1  0
 36 37  1  0
 37  1  1  0
M  END

><pIC50 value against TTDC00166>
8.30102999566398

><pIC50 value against TTDC00006>
8.30102999566398

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.8122  -21.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287  -21.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104  -19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974  -21.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -20.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091  -20.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272  -20.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145  -21.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012  -20.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135  -20.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333  -21.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190  -21.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208  -19.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019  -18.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770  -18.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -19.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9547  -20.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552  -21.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672  -21.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825  -21.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814  -20.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6649  -19.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080  -17.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891  -17.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767  -15.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450  -16.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -17.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
6.53760200210104

><pIC50 value against TTDC00006>
7.88605664769316

$$$$

  SciTegic12011114592D

 36 40  0  0  0  0            999 V2000
    0.5236  -16.3541    0.0000 N   0  0
    0.5224  -17.1815    0.0000 C   0  0
    1.2372  -17.5944    0.0000 N   0  0
    1.2354  -15.9414    0.0000 C   0  0
    1.9508  -16.3505    0.0000 C   0  0
    1.9511  -17.1815    0.0000 C   0  0
    2.7411  -17.4393    0.0000 N   0  0
    3.2299  -16.7656    0.0000 N   0  0
    2.7411  -16.0935    0.0000 C   0  0
   -0.1924  -17.5934    0.0000 N   0  0
   -0.9065  -17.1804    0.0000 C   0  0
   -0.9013  -16.3555    0.0000 C   0  0
   -1.6146  -15.9425    0.0000 N   0  0
   -2.3304  -16.3545    0.0000 C   0  0
   -2.3284  -17.1838    0.0000 C   0  0
   -1.6145  -17.5930    0.0000 C   0  0
   -3.0451  -15.9424    0.0000 N   0  0
   -3.0455  -15.1174    0.0000 S   0  0
   -3.7602  -14.7053    0.0000 C   0  0
   -2.6375  -14.4000    0.0000 O   0  0
   -2.2500  -15.3292    0.0000 O   0  0
    2.9113  -18.2469    0.0000 C   0  0
    2.2405  -18.7704    0.0000 C   0  0
    2.2463  -19.5771    0.0000 C   0  0
    3.7159  -18.4499    0.0000 C   0  0
    4.0431  -19.2053    0.0000 C   0  0
    3.6396  -19.9635    0.0000 C   0  0
    2.8617  -20.1064    0.0000 C   0  0
   -3.7593  -16.3553    0.0000 C   0  0
   -4.4740  -15.9431    0.0000 C   0  0
   -5.1883  -16.3560    0.0000 N   0  0
   -5.9031  -15.9372    0.0000 C   0  0
   -6.6181  -16.3466    0.0000 C   0  0
   -6.6226  -17.1720    0.0000 O   0  0
   -5.9045  -17.5863    0.0000 C   0  0
   -5.1862  -17.1752    0.0000 C   0  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 18 21  2  0
  2 10  1  0
  7 22  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 25 26  1  0
  3  6  2  0
 17 29  1  0
 13 14  2  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 31 32  1  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00166>
7.50863830616573

><pIC50 value against TTDC00006>
6.82390874094432

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
   -1.7602    1.1957    0.0000 O   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    4.0668    0.1271    0.0000 C   0  0
    4.7812   -0.2854    0.0000 N   0  0
    4.7812   -1.1104    0.0000 C   0  0
    5.4957   -1.5229    0.0000 C   0  0
    6.2102   -1.1104    0.0000 O   0  0
    6.2102   -0.2854    0.0000 C   0  0
    5.4957    0.1271    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
   -0.6983    2.1518    0.0000 N   0  0
    0.1087    2.3234    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    1.1706    3.2795    0.0000 C   0  0
    1.7226    2.6664    0.0000 C   0  0
    1.4677    1.8818    0.0000 C   0  0
    0.6607    1.7103    0.0000 C   0  0
  2  1  2  0
  2 25  1  0
  2  3  1  0
  4  3  1  0
  4  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
  9 24  1  0
 11 10  1  0
 11 12  2  0
 11 23  1  0
 12 13  1  0
 13 14  1  0
 13 21  2  0
 14 15  1  0
 16 15  1  0
 20 15  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 26 25  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
M  END

><pIC50 value against TTDC00166>
5.25963731050576

><pIC50 value against TTDC00006>
7.92081875395237

$$$$

  SciTegic01161211252D

 28 30  0  0  0  0            999 V2000
   -4.8920  -11.5361    0.0000 C   0  0
   -4.8932  -12.3637    0.0000 C   0  0
   -4.1803  -12.7766    0.0000 N   0  0
   -3.4609  -12.3632    0.0000 C   0  0
   -3.4641  -11.5321    0.0000 N   0  0
   -4.1823  -11.1233    0.0000 C   0  0
   -2.7461  -12.7750    0.0000 N   0  0
   -2.0320  -12.3619    0.0000 C   0  0
   -1.3195  -12.7787    0.0000 C   0  0
   -0.6060  -12.3662    0.0000 C   0  0
   -0.6062  -11.5403    0.0000 C   0  0
   -1.3261  -11.1287    0.0000 C   0  0
   -2.0367  -11.5435    0.0000 C   0  0
   -4.1861  -10.2983    0.0000 C   0  0
   -3.5195   -9.8097    0.0000 S   0  0
   -3.7779   -9.0260    0.0000 C   0  0
   -4.6031   -9.0301    0.0000 N   0  0
   -4.8543   -9.8159    0.0000 C   0  0
   -5.5733  -10.2208    0.0000 C   0  0
   -3.3686   -8.3096    0.0000 N   0  0
    0.1072  -11.1263    0.0000 O   0  0
    0.8227  -11.5371    0.0000 C   0  0
   -1.3298  -10.3037    0.0000 O   0  0
   -0.6172   -9.8880    0.0000 C   0  0
    0.1087  -12.7783    0.0000 O   0  0
    0.1090  -13.6033    0.0000 C   0  0
   -2.5436   -8.3060    0.0000 C   0  0
   -2.1342   -7.5898    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00166>
5.91221858219046

><pIC50 value against TTDC00006>
8.52287874528034

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
   20.8414  -14.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5578  -14.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5550  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8396  -13.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1266  -14.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232  -13.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564  -14.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436  -14.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0303  -14.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591  -13.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -14.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5481  -14.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500  -12.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061  -12.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2679  -13.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9839  -13.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9844  -14.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -14.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117  -14.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4105  -13.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6941  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -11.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9240   -9.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -9.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6800   -9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490   -9.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911  -11.3024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
 11 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00166>
6.53760200210104

><pIC50 value against TTDC00006>
8.82390874094432

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
   -5.2035   -5.4585    0.0000 C   0  0
   -5.2048   -6.2860    0.0000 C   0  0
   -4.4918   -6.6989    0.0000 N   0  0
   -3.7725   -6.2856    0.0000 C   0  0
   -3.7756   -5.4545    0.0000 N   0  0
   -4.4938   -5.0457    0.0000 C   0  0
   -3.0577   -6.6974    0.0000 N   0  0
   -2.3436   -6.2843    0.0000 C   0  0
   -1.6311   -6.7010    0.0000 C   0  0
   -0.9176   -6.2886    0.0000 C   0  0
   -0.9179   -5.4627    0.0000 C   0  0
   -1.6377   -5.0511    0.0000 C   0  0
   -2.3484   -5.4659    0.0000 C   0  0
   -4.4976   -4.2207    0.0000 C   0  0
   -3.8310   -3.7321    0.0000 S   0  0
   -4.0896   -2.9488    0.0000 C   0  0
   -4.9147   -2.9526    0.0000 N   0  0
   -5.1658   -3.7383    0.0000 C   0  0
   -5.8848   -4.1432    0.0000 C   0  0
   -3.6079   -2.2790    0.0000 C   0  0
   -0.2044   -5.0487    0.0000 N   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
M  END

><pIC50 value against TTDC00166>
6.11407366019857

><pIC50 value against TTDC00006>
7.50863830616573

$$$$

  SciTegic12011114592D

 37 41  0  0  0  0            999 V2000
   -4.2550    1.3076    0.0000 N   0  0
   -4.2613    2.1360    0.0000 C   0  0
   -4.9775    2.5382    0.0000 C   0  0
   -5.6884    2.1189    0.0000 C   0  0
   -5.6785    1.2930    0.0000 C   0  0
   -4.9577    0.8864    0.0000 C   0  0
    2.1689    0.8991    0.0000 N   0  0
    2.1677    0.0717    0.0000 C   0  0
    2.8825   -0.3412    0.0000 N   0  0
    2.8807    1.3118    0.0000 C   0  0
    3.5961    0.9027    0.0000 C   0  0
    3.5964    0.0716    0.0000 C   0  0
    4.3865   -0.1861    0.0000 N   0  0
    4.8752    0.4876    0.0000 N   0  0
    4.3864    1.1597    0.0000 C   0  0
    1.4529   -0.3403    0.0000 N   0  0
    0.7388    0.0728    0.0000 C   0  0
    0.7440    0.8977    0.0000 C   0  0
    0.0307    1.3107    0.0000 C   0  0
   -0.6851    0.8987    0.0000 C   0  0
   -0.6831    0.0694    0.0000 C   0  0
    0.0308   -0.3398    0.0000 C   0  0
   -1.3997    1.3108    0.0000 N   0  0
   -1.4002    2.1358    0.0000 S   0  0
   -2.1149    2.5479    0.0000 C   0  0
   -0.9922    2.8532    0.0000 O   0  0
   -0.6047    1.9240    0.0000 O   0  0
    4.5566   -0.9937    0.0000 C   0  0
    3.8859   -1.5173    0.0000 C   0  0
    3.8916   -2.3240    0.0000 C   0  0
    5.3613   -1.1967    0.0000 C   0  0
    5.6884   -1.9521    0.0000 C   0  0
    5.2849   -2.7104    0.0000 C   0  0
    4.5071   -2.8532    0.0000 C   0  0
   -2.1140    0.8979    0.0000 C   0  0
   -2.8287    1.3100    0.0000 C   0  0
   -3.5429    0.8971    0.0000 C   0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 32  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37  1  1  0
M  END

><pIC50 value against TTDC00166>
8.22184874961636

><pIC50 value against TTDC00006>
8.04575749056067

$$$$
