Computer-Aided Classification of New Psychoactive Substances

Table 1

The cod identification (CID), molecular formula (MF), molar weight filter (MW), types, and the numbers of atoms, rings, and aromatic rings in the molecules.

	CID	Formula	MW	C	F	H	I	N	O	Cl	Rings	Aromatic
Group 1	9889172	C20H19FINO	435.2738	20	1	19	1	1	1	0	3	3
	117587582	C20H19ClINO	451.7284	20	0	19	1	1	1	1	3	3
	10226340	C22H23IN2O	458.3353	22	0	23	1	2	1	0	4	3
	56841530	C21H23NO2	321.4128	21	0	23	0	1	2	0	3	3
	57507911	C21H23NO2	321.4128	21	0	23	0	1	2	0	3	3
	57507905	C20H21NO2	307.3862	20	0	21	0	1	2	0	3	3
	56463	C23H26N2O3	378.4641	23	0	26	0	2	3	0	4	3
Group 2	44397641	C22H25NO2	335.4394	22	0	25	0	1	2	0	3	3
	44397500	C21H22ClNO	339.8585	21	0	22	0	1	1	1	3	3
	44397540	C22H25NO2	335.4394	22	0	25	0	1	2	0	3	3
	53494930	C24H28N2O2	376.4913	24	0	28	0	2	2	0	4	3
	11616723	C22H25NO	319.4400	22	0	25	0	1	1	0	3	3
	11493740	C22H25NO2	335.4394	22	0	25	0	1	2	0	3	3
	53394099	C25H29NO2	375.5033	25	0	29	0	1	2	0	4	3