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annotate test-data/qed_test_max.tab @ 0:5ccd3a432785 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
author bgruening
date Tue, 23 May 2017 03:57:14 -0400
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5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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1 MW ALOGP HBA HBD PSA ROTB AROM ALERTS LRo5 QED NAME SMILES
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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2 286.34 1.092 6 3 101.88 4 2 1 0 0.715 Abacavir Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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3 181.21 -0.600 4 2 83.47 4 0 2 0 0.436 Acamprosate CC(=O)NCCCS(O)(=O)=O
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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4 336.43 2.365 5 3 87.66 10 1 1 0 0.550 Acebutolol CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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5 151.16 1.351 2 2 49.33 1 1 1 0 0.583 Acetaminophen CC(=O)Nc1ccc(O)cc1
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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6 222.25 -0.856 5 2 115.04 2 1 1 0 0.671 Acetazolamide CC(=O)Nc1nnc(s1)S(N)(=O)=O
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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7 324.40 2.210 4 2 92.34 4 1 1 0 0.808 Acetohexamide CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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8 411.57 3.492 6 1 47.02 7 2 1 0 0.674 Acetophenazine CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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9 329.37 3.327 4 1 39.72 4 2 0 0 0.913 Paroxetine Fc4ccc(C1CCNCC1COc3ccc2OCOc2c3)cc4
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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10 270.21 3.254 3 1 55.13 2 2 0 0 0.889 Leflunomide Cc1oncc1C(=O)Nc2ccc(C(F)(F)F)cc2
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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11 312.42 2.318 3 1 50.16 2 2 0 0 0.915 Granisetron CN1C4CCCC1CC(NC(=O)c2nn(C)c3ccccc23)C4
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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12 314.50 4.271 2 1 19.03 4 2 0 0 0.886 Pergolide CCCN2CC(CSC)CC1c3cccc4[nH]cc(CC12)c34
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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13 276.38 1.963 3 1 45.33 3 1 0 0 0.916 Molindone CCc3c(C)[nH]c2CCC(CN1CCOCC1)C(=O)c23
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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14 561.55 6.941 6 2 118.77 21 1 5 2 0.041 ChloramphenicalPalmitate CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+]([O-])=O)cc1
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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15 663.41 6.279 8 3 108.33 22 0 3 2 0.064 ClindamycinPalmitate CCCCCCCCCCCCCCCOC(=O)C2C(O)C(O)C(C(NC(=O)C1CC(CCC)CN1C)C(C)Cl)OC2SC
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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16 610.67 6.319 10 1 143.34 10 5 2 2 0.169 CandesartanCilexetil CCOc3nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2n3Cc6ccc(c4ccccc4c5nn[nH]n5)cc6
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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17 315.87 5.188 2 0 3.24 3 3 0 1 0.693 Chlorprothixene CN(C)CCC=c2c1ccccc1sc3ccc(Cl)cc23
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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18 366.84 5.505 3 1 54.37 2 2 0 1 0.771 Atovaquone O=c3c(O)c(C2CCC(c1ccc(Cl)cc1)CC2)c(=O)c4ccccc34
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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19 314.86 4.528 2 0 6.48 4 2 0 0 0.802 Clomipramine CN(C)CCCN3c1ccccc1CCc2ccc(Cl)cc23
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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20 309.48 5.015 2 0 3.24 2 2 0 1 0.765 Methixene CN4CCCC(CC3c1ccccc1Sc2ccccc23)C4
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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21 312.48 5.020 3 0 6.48 5 2 0 1 0.761 Ethopropazine CCN(CC)C(C)Cn3c1ccccc1sc2ccccc23
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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22 337.46 -0.558 6 5 173.33 7 1 3 0 0.219 Famotidine N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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23 252.35 0.597 5 3 88.89 5 1 5 0 0.157 Cimetidine CNC(=NCCSCc1nc[nH]c1C)NC#N
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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24 301.39 2.298 3 5 96.29 7 2 4 0 0.165 Tegaserod CCCCCNC(=N)NN=Cc1c[nH]c2ccc(CO)cc12
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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25 395.42 -0.172 8 4 158.21 5 1 4 0 0.181 Cefdinir C=CC3=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c1csc(N)n1)C2SC3
5ccd3a432785 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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26 494.57 2.496 7 2 113.01 6 2 4 0 0.202 CarbenicillinIndanyl CC5(C)SC4C(NC(=O)C(C(=O)Oc2ccc1CCCc1c2)c3ccccc3)C(=O)N4C5C(=O)O