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