Mercurial > repos > bgruening > silicos_it

annotate qed/tool-data/qed_test_max.tab @ 0:bb92d30b4f52 draft

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author bgruening
date Thu, 15 Aug 2013 03:34:00 -0400
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1 MW ALOGP HBA HBD PSA ROTB AROM ALERTS QED NAME
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2 286.34 1.092 6 3 101.88 4 2 1 0.715 Abacavir
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3 181.21 0.481 4 2 83.47 5 0 2 0.446 Acamprosate
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4 336.43 2.365 5 3 87.66 11 1 1 0.520 Acebutolol
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5 151.16 1.351 2 2 49.33 2 1 1 0.615 Acetaminophen
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6 222.25 0.225 5 2 115.04 3 1 1 0.722 Acetazolamide
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7 324.40 3.291 4 2 92.34 6 1 1 0.753 Acetohexamide
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8 411.57 3.492 6 1 47.02 7 2 1 0.674 Acetophenazine
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9 329.37 3.327 4 1 39.72 4 2 0 0.913 Paroxetine
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10 270.21 3.146 3 1 55.13 4 2 0 0.908 Leflunomide
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11 312.42 2.318 3 1 50.16 3 2 0 0.935 Granisetron
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12 314.50 3.789 2 1 19.03 4 2 0 0.905 Pergolide
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13 276.38 1.481 3 1 45.33 3 1 0 0.913 Molindone
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14 561.55 6.476 6 2 118.77 23 1 5 0.038 ChloramphenicalPalmitate
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15 663.41 6.279 8 3 108.33 24 0 3 0.057 ClindamycinPalmitate
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16 610.67 5.837 10 1 143.34 13 5 2 0.148 CandesartanCilexetil
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17 315.87 5.079 2 0 3.24 3 3 0 0.698 Chlorprothixene
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18 366.84 5.505 3 1 54.37 2 2 0 0.771 Atovaquone
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19 314.86 4.528 2 0 6.48 4 2 0 0.802 Clomipramine
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20 309.48 5.015 2 0 3.24 2 2 0 0.765 Methixene
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21 312.48 5.020 3 0 6.48 5 2 0 0.761 Ethopropazine
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22 337.46 0.371 6 5 173.33 8 1 3 0.217 Famotidine
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23 252.35 -0.036 5 3 88.89 7 1 5 0.142 Cimetidine
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24 301.39 1.664 3 5 96.29 9 2 4 0.149 Tegaserod
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25 395.42 -0.172 8 4 158.21 6 1 4 0.175 Cefdinir
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26 494.57 2.496 7 2 113.01 8 2 4 0.185 CarbenicillinIndanyl