variable	frequency	cRMSE best	delta p best	identifiers best	Mean Delta p top5	Std Delta p top5	cRMSE top5	identifier top5
CO[*:1]	30	0.23	0.06	(35982, 'CHEMBL1957026', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	-0.08	0.35	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.06', 'CHEMBL1957026'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.15', 'CHEMBL387987'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.14', 'CHEMBL471628'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.44', 'CHEMBL2315436'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.63', 'CHEMBL1257906')]
[*:1][H]	30	0.23	-0.22	(35982, 'CHEMBL575256', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	-0.23	0.22	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '-0.22', 'CHEMBL575256'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.03', 'CHEMBL177577'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.21', 'CHEMBL459980'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '-0.63', 'CHEMBL2315414'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.05', 'CHEMBL1257547')]
O=[N+]([O-])[*:1]	30	0.23	0.06	(35982, 'CHEMBL1957105', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	0.12	0.24	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.06', 'CHEMBL1957105'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.17', 'CHEMBL229491'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.06', 'CHEMBL470814'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.47', 'CHEMBL2315435'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.30', 'CHEMBL1258366')]
FC(F)(F)[*:1]	30	0.23	-0.23	(35982, 'CHEMBL1957024', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	-0.35	0.27	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '-0.23', 'CHEMBL1957024'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.04', 'CHEMBL229541'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.38', 'CHEMBL472654'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '-0.41', 'CHEMBL2315413'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.79', 'CHEMBL1257789')]
N[*:1]	30	0.23	0.1	(35982, 'CHEMBL1957107', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	0.33	0.26	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.10', 'CHEMBL1957107'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.16', 'CHEMBL227061'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '0.32', 'CHEMBL469761'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.26', 'CHEMBL2315437'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.82', 'CHEMBL1258591')]
F[*:1]	30	0.23	0.21	(35982, 'CHEMBL1957021', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	0.21	0.21	0.23,0.29,0.31,0.33,0.39	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.21', 'CHEMBL1957021'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.13', 'CHEMBL229435'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '0.49', 'CHEMBL517258'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '-0.15', 'CHEMBL2315439'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.34', 'CHEMBL1258137')]
Cl[*:1]	27	0.23	0.15	(35982, 'CHEMBL1957018', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	0.12	0.46	0.23,0.29,0.31,0.4,0.43	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.15', 'CHEMBL1957018'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.21', 'CHEMBL441879'), (114927, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.02', 'CHEMBL460202'), (41426, 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396', '0.83', 'CHEMBL3093925'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.59', 'CHEMBL1258017')]
C[*:1]	22	0.23	0.06	(35982, 'CHEMBL1957015', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	-0.03	0.27	0.23,0.29,0.39,0.4,0.45	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.06', 'CHEMBL1957015'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.19', 'CHEMBL227005'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.52', 'CHEMBL1257790'), (41426, 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396', '0.20', 'CHEMBL3093919'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.07', 'CHEMBL384829')]
Br[*:1]	17	0.33	-0.04	(100812, 'CHEMBL2315438', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.37	0.35	0.33,0.4,0.45,0.45,0.48	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '-0.04', 'CHEMBL2315438'), (41426, 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396', '0.83', 'CHEMBL3093896'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '0.75', 'CHEMBL215677'), (34328, 'CHEMBL4793', 'http://europepmc.org/abstract/MED/24153396', '0.13', 'CHEMBL3093896'), (38770, 'CHEMBL3976', 'http://europepmc.org/abstract/MED/24153396', '0.19', 'CHEMBL3093896')]
N#C[*:1]	14	0.33	0.74	(100812, 'CHEMBL2315451', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.09	0.38	0.33,0.39,0.4,0.43,0.45	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.74', 'CHEMBL2315451'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.37', 'CHEMBL1258480'), (41426, 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396', '0.11', 'CHEMBL3093923'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.11', 'CHEMBL1258479'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.17', 'CHEMBL209448')]
c1ccc([*:1])cc1	10	0.4	-0.73	(41426, 'CHEMBL200347', 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396')	-0.49	0.34	0.4,0.42,0.45,0.45,0.48	[(41426, 'CHEMBL284', 'http://europepmc.org/abstract/MED/24153396', '-0.73', 'CHEMBL200347'), (88080, 'CHEMBL2568', 'http://europepmc.org/abstract/MED/18434170', '-0.71', 'CHEMBL494036'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.65', 'CHEMBL379346'), (34328, 'CHEMBL4793', 'http://europepmc.org/abstract/MED/24153396', '-0.55', 'CHEMBL200347'), (38770, 'CHEMBL3976', 'http://europepmc.org/abstract/MED/24153396', '0.18', 'CHEMBL200347')]
CS(=O)(=O)[*:1]	9	0.29	-0.64	(47586, 'CHEMBL427285', 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203')	-0.03	0.52	0.29,0.33,0.39,0.43,0.55	[(47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.64', 'CHEMBL427285'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.88', 'CHEMBL2315432'), (18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.39', 'CHEMBL1258252'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.07', 'CHEMBL1258251'), (30343, 'CHEMBL244', 'http://europepmc.org/abstract/MED/None', '0.08', 'CHEMBL2441047')]
O[*:1]	8	0.45	0.33	(113797, 'CHEMBL212594', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	0.24	0.25	0.45,0.52,0.54,0.58,0.65	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '0.33', 'CHEMBL212594'), (106285, 'CHEMBL2858', 'http://europepmc.org/abstract/MED/22734622', '0.52', 'CHEMBL2163546'), (68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.36', 'CHEMBL123353'), (108426, 'CHEMBL3222', 'http://europepmc.org/abstract/MED/22734622', '0.21', 'CHEMBL2163546'), (112144, 'CHEMBL4329', 'http://europepmc.org/abstract/MED/22734622', '-0.23', 'CHEMBL2163546')]
I[*:1]	6	0.45	1	(113797, 'CHEMBL215815', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	0.65	0.6	0.45,0.52,0.53,0.58,0.65	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '1.00', 'CHEMBL215815'), (106285, 'CHEMBL2858', 'http://europepmc.org/abstract/MED/22734622', '0.54', 'CHEMBL1795712'), (114925, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-0.45', 'CHEMBL471419'), (108426, 'CHEMBL3222', 'http://europepmc.org/abstract/MED/22734622', '0.85', 'CHEMBL1795712'), (112144, 'CHEMBL4329', 'http://europepmc.org/abstract/MED/22734622', '1.31', 'CHEMBL1795712')]
CN(C)[*:1]	6	0.52	-0.94	(106285, 'CHEMBL2163545', 'CHEMBL2858', 'http://europepmc.org/abstract/MED/22734622')	-0.41	0.67	0.52,0.58,0.65,0.8,0.8	[(106285, 'CHEMBL2858', 'http://europepmc.org/abstract/MED/22734622', '-0.94', 'CHEMBL2163545'), (108426, 'CHEMBL3222', 'http://europepmc.org/abstract/MED/22734622', '-0.45', 'CHEMBL2163545'), (112144, 'CHEMBL4329', 'http://europepmc.org/abstract/MED/22734622', '-1.33', 'CHEMBL2163545'), (56119, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/None', '0.33', 'CHEMBL313025'), (36420, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/8355255', '0.33', 'CHEMBL313025')]
COC(=O)[*:1]	5	0.23	0.06	(35982, 'CHEMBL1957106', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	-0.07	0.52	0.23,0.29,0.74,0.8,0.8	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '0.06', 'CHEMBL1957106'), (47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.46', 'CHEMBL229591'), (60094, 'CHEMBL4561', 'http://europepmc.org/abstract/MED/19233647', '-1.08', 'CHEMBL493997'), (56119, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/None', '0.09', 'CHEMBL314042'), (36420, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/8355255', '0.09', 'CHEMBL314042')]
NC(=O)[*:1]	4	0.33	1.07	(100812, 'CHEMBL2315430', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.34	0.7	0.33,0.43,0.45,0.89	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '1.07', 'CHEMBL2315430'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.97', 'CHEMBL1258820'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.09', 'CHEMBL384103'), (101397, 'CHEMBL4630', 'http://europepmc.org/abstract/MED/16884302', '-0.59', 'CHEMBL384103')]
O=C(O)[*:1]	4	0.39	-0.03	(18069, 'CHEMBL1258819', 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306')	-0.32	1	0.39,0.43,0.8,0.8	[(18069, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-0.03', 'CHEMBL1258819'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '1.20', 'CHEMBL1258699'), (56119, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/None', '-1.22', 'CHEMBL85704'), (36420, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/8355255', '-1.22', 'CHEMBL85704')]
FC(F)(F)O[*:1]	4	0.43	-1.2	(18075, 'CHEMBL1257667', 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306')	0.04	0.74	0.43,0.53,0.75,1.09	[(18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '-1.20', 'CHEMBL1257667'), (51929, 'CHEMBL5076', 'http://europepmc.org/abstract/MED/9873505', '0.53', 'CHEMBL68475'), (56185, 'CHEMBL2434', 'http://europepmc.org/abstract/MED/16540318', '0.66', 'CHEMBL207024'), (55105, 'CHEMBL4481', 'http://europepmc.org/abstract/MED/17315988', '0.16', 'CHEMBL220270')]
CS[*:1]	4	0.29	0.24	(47586, 'CHEMBL229490', 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203')	0.19	0.32	0.29,0.33,0.45,0.76	[(47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '0.24', 'CHEMBL229490'), (100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '-0.31', 'CHEMBL2315440'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '0.59', 'CHEMBL215506'), (24961, 'CHEMBL247', 'http://europepmc.org/abstract/MED/7678654', '0.25', 'CHEMBL87284')]
CCO[*:1]	4	0.45	-0.3	(113797, 'CHEMBL215470', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	-0.31	0.74	0.45,0.53,0.76,0.89	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.30', 'CHEMBL215470'), (114925, 'CHEMBL318', 'http://europepmc.org/abstract/MED/19230680', '-1.04', 'CHEMBL511143'), (24961, 'CHEMBL247', 'http://europepmc.org/abstract/MED/7678654', '0.89', 'CHEMBL85142'), (101397, 'CHEMBL4630', 'http://europepmc.org/abstract/MED/16884302', '-0.79', 'CHEMBL215470')]
CC(=O)[*:1]	4	0.33	0.87	(100812, 'CHEMBL2315433', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.13	0.71	0.33,0.45,0.74,0.89	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.87', 'CHEMBL2315433'), (113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.81', 'CHEMBL215764'), (60094, 'CHEMBL4561', 'http://europepmc.org/abstract/MED/19233647', '-0.29', 'CHEMBL523364'), (101397, 'CHEMBL4630', 'http://europepmc.org/abstract/MED/16884302', '0.75', 'CHEMBL215764')]
CC[*:1]	3	0.45	-0.6	(113797, 'CHEMBL383926', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	-0.83	0.47	0.45,0.76,0.89	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.60', 'CHEMBL383926'), (24961, 'CHEMBL247', 'http://europepmc.org/abstract/MED/7678654', '-0.41', 'CHEMBL83356'), (101397, 'CHEMBL4630', 'http://europepmc.org/abstract/MED/16884302', '-1.49', 'CHEMBL383926')]
CC(C)[*:1]	3	0.54	0	(68344, 'CHEMBL124304', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	0.46	0.33	0.54,0.8,0.8	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.00', 'CHEMBL124304'), (56119, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/None', '0.69', 'CHEMBL431411'), (36420, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/8355255', '0.69', 'CHEMBL431411')]
OC[*:1]	3	0.45	-0.54	(113797, 'CHEMBL378171', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	-0.27	0.3	0.45,0.74,0.89	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.54', 'CHEMBL378171'), (60094, 'CHEMBL4561', 'http://europepmc.org/abstract/MED/19233647', '-0.42', 'CHEMBL493998'), (101397, 'CHEMBL4630', 'http://europepmc.org/abstract/MED/16884302', '0.14', 'CHEMBL378171')]
CC(C)(C)[*:1]	3	0.23	-0.44	(35982, 'CHEMBL1957025', 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627')	0.24	0.59	0.23,0.53,0.54	[(35982, 'CHEMBL4198', 'http://europepmc.org/abstract/MED/22342627', '-0.44', 'CHEMBL1957025'), (51929, 'CHEMBL5076', 'http://europepmc.org/abstract/MED/9873505', '0.16', 'CHEMBL68764'), (68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.99', 'CHEMBL329985')]
O=C[*:1]	2	0.33	0.63	(100812, 'CHEMBL2315434', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.52	0.11	0.33,0.74	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.63', 'CHEMBL2315434'), (60094, 'CHEMBL4561', 'http://europepmc.org/abstract/MED/19233647', '0.41', 'CHEMBL522539')]
CNC(=O)[*:1]	2	0.33	1.06	(100812, 'CHEMBL2315431', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	1.01	0.06	0.33,0.43	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '1.06', 'CHEMBL2315431'), (18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '0.95', 'CHEMBL1258936')]
c1ccc(C[*:1])cc1	2	0.8	-0.2	(56119, 'CHEMBL407827', 'CHEMBL3948', 'None')	-0.2	0	0.8,0.8	[(56119, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/None', '-0.20', 'CHEMBL407827'), (36420, 'CHEMBL3948', 'http://europepmc.org/abstract/MED/8355255', '-0.20', 'CHEMBL407827')]
CN(C)C[*:1]	2	0.55	-0.12	(30343, 'CHEMBL2441041', 'CHEMBL244', 'None')	-0.22	0.1	0.55,0.81	[(30343, 'CHEMBL244', 'http://europepmc.org/abstract/MED/None', '-0.12', 'CHEMBL2441041'), (91035, 'CHEMBL4471', 'http://europepmc.org/abstract/MED/None', '-0.32', 'CHEMBL2441041')]
CCCCCC[*:1]	2	0.29	-0.19	(47586, 'CHEMBL226885', 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203')	0.05	0.24	0.29,0.54	[(47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.19', 'CHEMBL226885'), (68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.29', 'CHEMBL121595')]
CONC(=O)[*:1]	1	0.33	1.05	(100812, 'CHEMBL2315427', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	1.05	0	0.33	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '1.05', 'CHEMBL2315427')]
C1CCC([*:1])CC1	1	0.54	0.19	(68344, 'CHEMBL334017', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	0.19	0	0.54	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.19', 'CHEMBL334017')]
C1CN([*:1])CCO1	1	0.54	-0.22	(68344, 'CHEMBL328827', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	-0.22	0	0.54	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '-0.22', 'CHEMBL328827')]
CC(=O)N[*:1]	1	0.58	-3.07	(82776, 'CHEMBL377758', 'CHEMBL344', 'http://europepmc.org/abstract/MED/16870432')	-3.07	0	0.58	[(82776, 'CHEMBL344', 'http://europepmc.org/abstract/MED/16870432', '-3.07', 'CHEMBL377758')]
NS(=O)(=O)[*:1]	1	0.33	0.83	(100812, 'CHEMBL2315429', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	0.83	0	0.33	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '0.83', 'CHEMBL2315429')]
CC(C)(C)OC(=O)N[*:1]	1	0.29	-0.11	(47586, 'CHEMBL227115', 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203')	-0.11	0	0.29	[(47586, 'CHEMBL3229', 'http://europepmc.org/abstract/MED/17559203', '-0.11', 'CHEMBL227115')]
O=C(CO)[*:1]	1	0.33	1	(100812, 'CHEMBL2315428', 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311')	1	0	0.33	[(100812, 'CHEMBL1075145', 'http://europepmc.org/abstract/MED/23245311', '1.00', 'CHEMBL2315428')]
COC[*:1]	1	0.76	-1.12	(24961, 'CHEMBL314003', 'CHEMBL247', 'http://europepmc.org/abstract/MED/7678654')	-1.12	0	0.76	[(24961, 'CHEMBL247', 'http://europepmc.org/abstract/MED/7678654', '-1.12', 'CHEMBL314003')]
CCC(C)(C)[*:1]	1	0.54	-0.59	(68344, 'CHEMBL123061', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	-0.59	0	0.54	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '-0.59', 'CHEMBL123061')]
CCN(CC)[*:1]	1	0.54	-0.41	(68344, 'CHEMBL333976', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	-0.41	0	0.54	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '-0.41', 'CHEMBL333976')]
C[S+]([O-])[*:1]	1	0.45	-0.23	(113797, 'CHEMBL209785', 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302')	-0.23	0	0.45	[(113797, 'CHEMBL5491', 'http://europepmc.org/abstract/MED/16884302', '-0.23', 'CHEMBL209785')]
C1CC(O[*:1])CCO1	1	0.54	0.48	(68344, 'CHEMBL121057', 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448')	0.48	0	0.54	[(68344, 'CHEMBL2329', 'http://europepmc.org/abstract/MED/7658448', '0.48', 'CHEMBL121057')]
n1n[nH]c([*:1])n1	1	0.43	1.11	(18075, 'CHEMBL1258935', 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306')	1.11	0	0.43	[(18075, 'CHEMBL4698', 'http://europepmc.org/abstract/MED/20832306', '1.11', 'CHEMBL1258935')]