Table 3.

Occurrence of Transforms in 400+ Million Small Molecules

Rule number	Occurencea	Occurence ratea (%)
PT_02_00	3,349,074	0.84
PT_03_00	56,988,782	14.21
PT_04_00	7,426,264	1.85
PT_05_00	34,290,440	8.55
PT_06_00	295,316,597	73.64
PT_07_00	31,141,877	7.77
PT_08_00	4,964,189	1.24
PT_09_00	146,537,974	36.54
PT_10_00	10,279,720	2.56
PT_11_00	3,149,927	0.79
PT_11_01	514,098	0.13
PT_11_02	244,544	0.06
PT_11_03	144,249	0.04
PT_11_04	45,213	0.01
PT_12_00	20,131,770	5.02
PT_13_00	27,983	0.01
PT_14_00	222,839	0.06
PT_15_00	227,189	0.06
PT_16_00	1,120,680	0.28
PT_17_00	6613	<0.01
PT_18_00	3975	<0.01
PT_19_00	4040	<0.01
PT_20_00	1733	<0.01
PT_21_00	176,295	0.04
PT_22_00	6,305,306	1.57
PT_23_00	7,410,570	1.85
PT_24_00	49,477	0.01
PT_25_00	5471	<0.01
PT_26_00	10,752	<0.01
PT_27_00	32,266	0.01
PT_27_01	99	<0.01
PT_28_00	1,291,000	0.32
PT_29_00	539,360	0.13
PT_29_01	49,814	0.01
PT_30_00	24,296	0.01
PT_31_00	363	<0.01
PT_32_00	542,830	0.14
PT_33_00	359,601	0.09
PT_34_00	1523	<0.01
PT_35_00	7568	<0.01
PT_36_00	721,416	0.18
PT_37_00	298	<0.01
PT_38_00	5	<0.01
PT_39_00	19,699	<0.01
PT_40_00	0	0.00
PT_41_00	53,562	0.01
PT_42_00	791,945	0.20
PT_43_00	6055	<0.01
PT_44_00	36,207	0.01
PT_45_00	65,414	0.02
PT_46_00	294	<0.01
PT_47_00	31,593	0.01
PT_48_00	2140	<0.01
PT_49_00	1175	<0.01
RC_03_00	62,261,031	15.53
RC_03_03	1650	<0.01
RC_03_04	112,442	0.03
RC_04_01	23,185,626	5.78
RC_04_02	21,983,105	5.48
RC_04_04	2303	<0.01
RC_09_00	1,389,202	0.35
RC_10_00	1,069,887	0.27
RC_12_00	104	<0.01
RC_13_00	250,829	0.06
RC_14_00	239	<0.01
RC_15_00	979	<0.01
RC_16_00	5	<0.01
RC_17_00	34	<0.01
RC_18_00	251	<0.01
RC_19_00	10,304	<0.01
RC_20_00	2464	<0.01
RC_21_00	10,353	<0.01
RC_22_00	2541	<0.01
RC_23_00	994	<0.01
RC_24_00	1077	<0.01
VT_01_00	2938	<0.01
VT_01_01	3726	<0.01
VT_02_00	2,881,841	0.72
VT_03_00	1347	<0.01
VT_04_00	7	<0.01
VT_05_00	1502	<0.01
VT_06_00	82,695	0.02
VT_07_00	4303	<0.01
VT_08_00	57	<0.01
VT_09_00	1	<0.01
VT_10_00	5	<0.01

^aOccurrence was analyzed across the nine databases listed in Table 5.