Datasets:
natelgrw
/
ReTiNA

Dataset card Data Studio Files
xet
Community
1
compound
stringlengths
4
309
solvents
stringclasses
27 values
gradient
stringclasses
57 values
column
stringclasses
34 values
flow_rate
float64
0.01
3
temp
float64
25
65
rt
float64
0
6.03k
source
stringclasses
8 values
method_number
int64
1
73
C(=C\C(=O)[O-])\C(=O)[O-]
{'A': [{'CC#N': 95, 'O': 5}, {}], 'B': [{'O': 70, 'CC#N': 30}, {'C(=O)[O-].[NH4+]': 0.01}]}
[(0.0, 0.0), (2.0, 0.0), (20.0, 70.0), (23.0, 70.0), (24.0, 0.0), (31.0, 0.0)]
('HI', 2.1, 150, 1.7)
0.5
40
36.6
report
9
C(=C\C(=O)[O-])\C(=O)[O-]
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 2.0), (14.0, 100.0), (17.0, 100.0), (17.1, 2.0), (25.0, 2.0)]
('RP', 2.1, 150, 1.7)
0.3
30
91.2
report
6
C(=C\c1nc2ccccc2o1)\c1ccc2c(c1)OCO2
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (3, 5), (5, 50), (20, 85), (23, 85)]
('RP', 2.1, 50, 1.8)
0.1
40
1,006.3
metlin
1
C(=N)(N)N
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 0.0), (6.0, 0.0), (56.0, 100.0), (60.0, 100.0)]
('RP', 2.1, 100, 1.8)
0.3
30
78
report
10
C(=N/n1cnnc1)\c1ccc2c(c1)CCC2
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (3, 5), (5, 50), (20, 85), (23, 85)]
('RP', 2.1, 50, 1.8)
0.1
40
857.7
metlin
1
C(=N\NC1=NCCN1)\c1c2ccccc2c(/C=N\NC2=NCCN2)c2ccccc12
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (3, 5), (5, 50), (20, 85), (23, 85)]
('RP', 2.1, 50, 1.8)
0.1
40
589.8
metlin
1
C(=O)(C(=O)O)C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 2.0), (14.0, 100.0), (17.0, 100.0), (17.1, 2.0), (25.0, 2.0)]
('RP', 2.1, 150, 1.7)
0.3
30
60.6
report
6
C(=O)(C(=O)O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 0.0), (6.0, 0.0), (56.0, 100.0), (60.0, 100.0)]
('RP', 2.1, 100, 1.8)
0.3
30
78
report
10
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
811.8
mcmrt
18
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 12), (8, 95), (9, 100), (11, 100), (11.1, 12), (14, 12)]
('RP', 2.1, 100, 1.9)
0.3
45
532.2
mcmrt
19
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
706.8
mcmrt
38
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 2), (2, 2), (15, 99), (17, 99), (18, 2), (20, 2)]
('RP', 2.1, 105, 1.8)
0.5
30
911.4
mcmrt
39
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
1,834.2
mcmrt
40
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
2,088.6
mcmrt
41
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 4.6, 150, 5)
1
30
1,876.2
mcmrt
42
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
980.4
mcmrt
12
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
919.2
mcmrt
13
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
1,287.6
mcmrt
14
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
1,207.2
mcmrt
15
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 4.6, 150, 5)
1
30
1,278
mcmrt
16
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CC#N': 100}, {}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
794.4
mcmrt
20
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (10, 100), (12, 100), (12.1, 0), (15, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
700.2
mcmrt
21
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.7)
0.2
30
1,508.4
mcmrt
22
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.9)
0.3
30
1,380.6
mcmrt
23
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.2
30
1,544.4
mcmrt
24
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
1,450.2
mcmrt
25
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (38, 100), (42, 100), (42.1, 0), (45, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
2,227.8
mcmrt
26
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (4, 40), (15, 100), (18, 100), (18.1, 0), (21, 0)]
('RP', 2.1, 105, 1.8)
0.2
30
1,035
mcmrt
27
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
2,328
mcmrt
28
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 50, 1.8)
0.2
30
2,205
mcmrt
29
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.7)
0.2204
40
820.2
mcmrt
30
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.22
30
792.6
mcmrt
31
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.22
30
865.2
mcmrt
32
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (5, 39), (21, 99), (25, 99), (25.1, 1), (30, 1)]
('RP', 2.1, 100, 2.2)
0.228
30
1,219.2
mcmrt
33
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (2, 1), (40, 40), (70, 100), (89, 100), (90, 1), (100, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
4,106.4
mcmrt
34
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (12, 40), (40, 100), (49, 100), (50, 5), (60, 5)]
('RP', 4.6, 150, 5)
0.2
30
2,354.4
mcmrt
35
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (2, 40), (6, 100), (8, 100), (8.1, 5), (10, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
522
mcmrt
36
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
784.8
mcmrt
17
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
787.2
mcmrt
18
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 12), (8, 95), (9, 100), (11, 100), (11.1, 12), (14, 12)]
('RP', 2.1, 100, 1.9)
0.3
45
535.2
mcmrt
19
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
855
mcmrt
38
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 2), (2, 2), (15, 99), (17, 99), (18, 2), (20, 2)]
('RP', 2.1, 105, 1.8)
0.5
30
881.4
mcmrt
39
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
1,764
mcmrt
40
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
2,007
mcmrt
41
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 4.6, 150, 5)
1
30
1,833.6
mcmrt
42
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
960
mcmrt
12
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
898.8
mcmrt
13
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
1,248.6
mcmrt
14
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
1,168.8
mcmrt
15
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 4.6, 150, 5)
1
30
1,249.8
mcmrt
16
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CC#N': 100}, {}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
740.4
mcmrt
20
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (10, 100), (12, 100), (12.1, 0), (15, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
691.2
mcmrt
21
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.7)
0.2
30
1,471.2
mcmrt
22
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.9)
0.3
30
1,345.8
mcmrt
23
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.2
30
1,509
mcmrt
24
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
1,417.8
mcmrt
25
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (38, 100), (42, 100), (42.1, 0), (45, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
2,157.6
mcmrt
26
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (4, 40), (15, 100), (18, 100), (18.1, 0), (21, 0)]
('RP', 2.1, 105, 1.8)
0.2
30
1,002.6
mcmrt
27
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
2,242.8
mcmrt
28
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 50, 1.8)
0.2
30
2,113.2
mcmrt
29
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.7)
0.2204
40
789
mcmrt
30
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.22
30
769.8
mcmrt
31
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.22
30
831.6
mcmrt
32
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (5, 39), (21, 99), (25, 99), (25.1, 1), (30, 1)]
('RP', 2.1, 100, 2.2)
0.228
30
1,167
mcmrt
33
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (2, 1), (40, 40), (70, 100), (89, 100), (90, 1), (100, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
4,012.8
mcmrt
34
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (12, 40), (40, 100), (49, 100), (50, 5), (60, 5)]
('RP', 4.6, 150, 5)
0.2
30
2,284.2
mcmrt
35
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (2, 40), (6, 100), (8, 100), (8.1, 5), (10, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
502.2
mcmrt
36
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
811.8
mcmrt
17
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
787.2
mcmrt
18
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 12), (8, 95), (9, 100), (11, 100), (11.1, 12), (14, 12)]
('RP', 2.1, 100, 1.9)
0.3
45
541.8
mcmrt
19
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
763.8
mcmrt
38
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 2), (2, 2), (15, 99), (17, 99), (18, 2), (20, 2)]
('RP', 2.1, 105, 1.8)
0.5
30
1,073.4
mcmrt
39
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
2,269.8
mcmrt
40
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
1,650
mcmrt
41
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (2, 5), (10, 40), (35, 100), (39, 100), (40, 5), (45, 5)]
('RP', 4.6, 150, 5)
1
30
2,294.4
mcmrt
42
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
937.8
mcmrt
12
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (1, 5), (7, 40), (14, 100), (18, 100), (18.1, 5), (20, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
876
mcmrt
13
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
1,204.8
mcmrt
14
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 2.1, 50, 1.8)
0.2
30
1,122
mcmrt
15
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'CC(=O)[O-].[NH4+]': 0.005}], 'B': [{'CO': 100}, {'CC(=O)[O-].[NH4+]': 0.005}]}
[(0, 5), (2, 5), (6, 40), (20, 100), (25, 100), (26, 5), (30, 5)]
('RP', 4.6, 150, 5)
1
30
1,213.8
mcmrt
16
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CC#N': 100}, {}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
673.2
mcmrt
20
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (10, 100), (12, 100), (12.1, 0), (15, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
666.6
mcmrt
21
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.7)
0.2
30
1,427.4
mcmrt
22
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 1.9)
0.3
30
1,336.8
mcmrt
23
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.2
30
1,461
mcmrt
24
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (24, 100), (27, 100), (27.1, 0), (30, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
1,387.2
mcmrt
25
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (38, 100), (42, 100), (42.1, 0), (45, 0)]
('RP', 2.1, 100, 2.2)
0.3
30
2,077.8
mcmrt
26
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 0), (2, 0), (4, 40), (15, 100), (18, 100), (18.1, 0), (21, 0)]
('RP', 2.1, 105, 1.8)
0.2
30
939.6
mcmrt
27
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
2,138.4
mcmrt
28
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (12, 40), (40, 100), (49, 100), (50, 1), (60, 1)]
('RP', 2.1, 50, 1.8)
0.2
30
1,999.8
mcmrt
29
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.7)
0.2204
40
768
mcmrt
30
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.22
30
767.4
mcmrt
31
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.22
30
805.8
mcmrt
32
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (5, 39), (21, 99), (25, 99), (25.1, 1), (30, 1)]
('RP', 2.1, 100, 2.2)
0.228
30
1,147.2
mcmrt
33
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (2, 1), (40, 40), (70, 100), (89, 100), (90, 1), (100, 1)]
('RP', 2.1, 105, 1.8)
0.2
30
3,897.6
mcmrt
34
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (12, 40), (40, 100), (49, 100), (50, 5), (60, 5)]
('RP', 4.6, 150, 5)
0.2
30
2,191.2
mcmrt
35
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.005}]}
[(0, 5), (1, 5), (2, 40), (6, 100), (8, 100), (8.1, 5), (10, 5)]
('RP', 2.1, 105, 1.8)
0.2
30
486
mcmrt
36
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 90, 'CO': 10}, {'C(=O)O.[NH4+]': 0.005}], 'B': [{'CO': 100}, {'C(=O)O.[NH4+]': 0.005}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 2.2)
0.2204
30
787.8
mcmrt
17
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 1), (1, 1), (3, 39), (14, 99), (16, 99), (16.1, 1), (21, 1)]
('RP', 2.1, 100, 1.9)
0.2204
30
769.8
mcmrt
18
C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265, 'C(=O)O.[NH4+]': 0.004}]}
[(0, 12), (8, 95), (9, 100), (11, 100), (11.1, 12), (14, 12)]
('RP', 2.1, 100, 1.9)
0.3
45
531.6
mcmrt
19