Table 3.

Eighty-eight compounds and their CI observed and calculated values where the compounds with an asterisk (*) refer to ones in the test set.

No.	Name	CI-Obs.	CI-Cal.	No.	Name	CI-Obs.	CI-Cal.
1 *	Abacavir	0.47	0.62	45	Mefloquine	1.57
2	Acipimox	0.25	0.38	46	Meropenem	0.08	0.16
3 *	Acyclovir	0.17	0.09	47	Metaclopramide	0.40	0.65
4 *	Alanine	0.30	0.40	48	Metformin	0.34	0.44
5	Alfentanil	0.75	0.68	49	Methadone	0.83	0.97
6	PAH	0.47	0.41	50 *	Mezlocilline	0.14	–0.08
7 *	Amprenavir	0.38	0.39	51 *	Morphine	0.63	0.36
8 *	Azidothymidine	0.29	0.15	52	Naloxone	0.64	0.46
9	Betamethasone	0.41	0.44	53 *	Nicotine	0.93	0.54
10	Biotin	0.35	0.43	54	Oseltamivir	0.13	0.28
11	Bisheteroypiperazine	0.72	0.65	55	Hydroxyphenytoin	0.52	0.51
12	Buprenorphine	0.29	0.32	56	PCB-52	0.74	0.62
13	Cefoperazone	0.04	0.06	57	Pentamidine	0.04	0.04
14	Cefpirome	0.20	0.02	58	Phenobarbitone	0.52	0.63
15 *	Ceftizoxime	0.12	0.04	59 *	Prednisolone	0.38	0.46
16 *	Chloroprocaine	0.83	0.69	60	Propofol	0.51	0.58
17	L-Leucine	0.62	0.55	61	Pyridoxal	0.37	0.40
18	Lidocaine	0.91	0.96	62	Pyridoxal 5'-phosphate	0.07	0.06
19 *	Bupivacaine	0.73	0.91	63	Pyridoxine	0.56	0.45
20 *	Cimetidine	0.30	0.38	64	Pyrimethamine	1.00	1.03
21	Clavulanic acid	0.06	0.11	65	Quabain	0.07	0.07
22	Cocaethylene	0.78	0.82	66	Ribofl avin	0.69	0.74
23	Cocaine	0.88	0.74	67	Rifabutin	0.37	0.42
24 *	Cortisol	0.50	0.54	68 *	Rifampin	0.12	0.76
25	Cortisone	0.74	0.63	69	Ritodrine	0.10	0.04
26	Creatinine	0.31	0.36	70	Ritonavir	0.09	0.07
27	D4T	0.24	0.25	71 *	Ropivacaine	0.75	0.94
28	DDE	0.61	0.68	72	Rosiglitazone	0.20	0.35
29	Dexamethasone	0.37	0.44	73	Salbutamol	0.40	0.30
30	Dichlorobenzene	0.98	0.99	74	Saquinavir	0.05	0.09
31	Diclofenac	0.79	0.68	75 *	S-Ketoprofen	0.39	0.91
32 *	Didanosine	0.31	0.29	76	SR49059	0.31	0.33
33	Ethanol	1.07	1.05	77	Sufentanil	0.66	0.65
34	Fenoterol	0.10	0.18	78	Sulindac	0.47	0.60
35	Ganciclovir	0.17	0.08	79	Sulindac sulfide	0.81	0.64
36 *	Glucose	0.26	0.50	80	Theophylline	0.80	0.64
37	Hydralazine	0.61	0.62	81	Thiopental	0.95	0.89
38	Indinavir	0.39	0.34	82	Ticarcillin	0.04	0.14
39 *	Indomethacin	0.72	0.58	83 *	Triameterene	0.85	0.80
40 *	L-Alpha-acetyl-N-normethadol	0.80	0.88	84	Trovafl oxacin	0.19	0.23
41	L-Alphacetylmethadol	0.95	0.92	85	Urea	0.32	0.28
42	Lamivudine	0.23	0.19	86	Valproic acid	0.95	0.93
43	Lysine	0.35	0.29	87	Vinblastine	0.31	0.23
44	Lopinavir	0.73	0.60	88	Zalcitabine	0.22	0.34