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
|
|---|---|---|---|---|---|---|---|---|
BrC=1C=CC=2NN=C(C(=O)NCC3CCCNC3)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 45.804
|
enaminert
| 2
|
BrC=1C=CC=2OC(CCOC(=O)C3CCCN(C3)C(=O)C4CC4)=CC2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 87.198
|
enaminert
| 2
|
BrC=1C=CC=2OC[C@H](NCCOCCOC3CC3)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 57.894
|
enaminert
| 2
|
BrC=1C=CC=2ON=C(CN3CCCC43CCOC4)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 46.212
|
enaminert
| 2
|
BrC=1C=CC=2SC=C(CNC3=CN=NN3C4CC4)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 84.936
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C(=O)C=CC2=CSC(=N2)C=3C=CC=CN3
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 91.602
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C(=O)NC=2C=CC(CC(=O)OCC=3N=NC=4C=CC=CC4N3)=CC2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 74.982
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C(=O)NCCCN(CC=2C=C3CCCCN3N2)S(=O)(=O)C=C
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 69.954
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C2=CN=C(CNC(=O)CC3=NC(=CS3)C4CCCCC4)O2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 84.75
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C2=CN=CO2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 81.666
|
enaminert
| 2
|
BrC=1C=CC=C(C1)C2=NC(CC(=O)N3CCN(CC3)C(=O)C4CC4)=CS2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 74.376
|
enaminert
| 2
|
BrC=1C=CC=C(C1)N2C=C(N=N2)C(=O)NCC3=CN4C=CC=CC4=N3
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 54.528
|
enaminert
| 2
|
BrC=1C=CC=C(C1)S(=O)(=O)NCCC=2C=CC=CN2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 49.668
|
enaminert
| 2
|
BrC=1C=CC=C(CN(C2CC2)C3=NN=C(C#N)S3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 87.294
|
enaminert
| 2
|
BrC=1C=CC=C(CSCC(=O)NNC(=O)C2=CC=CO2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 66.228
|
enaminert
| 2
|
BrC=1C=CC=C(N1)N2CCNC3(COC3)C2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 52.404
|
enaminert
| 2
|
BrC=1C=CC=C(NC(=O)CCC2=NC=C(O2)C=3C=CC=CC3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 82.146
|
enaminert
| 2
|
BrC=1C=CC=C(NC(=O)COC(=O)C2CCCCC2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 84.714
|
enaminert
| 2
|
BrC=1C=CC=C(NC2CCN(C2)C(=O)C3=CC4=CC=CN4C=N3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 82.158
|
enaminert
| 2
|
BrC=1C=CC=C(OCCN(CC2CCCS2)C(=O)C=C=C)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 91.95
|
enaminert
| 2
|
BrC=1C=CC=C2C=CC(=O)NC12
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 54.15
|
enaminert
| 2
|
BrC=1C=CC=CC1C(=O)NC=2C=CC(C#N)=CC2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 73.14
|
enaminert
| 2
|
BrC=1C=CC=CC1C(=O)NCC=2C=CC=3N=CC=CC3C2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 48.45
|
enaminert
| 2
|
BrC=1C=CC=CC1C2=NN=C(CN3C(=O)NC4(CCCC=5SC=CC54)C3=O)O2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 76.584
|
enaminert
| 2
|
BrC=1C=CC=CC1C2CN(CC=3C=CC=NC3)CCO2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 51.084
|
enaminert
| 2
|
BrC=1C=CC=CC1CCNC(=O)N2CCC(CC2)C3=NC=4C=CC=CC4O3
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 77.016
|
enaminert
| 2
|
BrC=1C=CC=CC1CCS(=O)(=O)CC2=NN(C=3CCCC23)C=4C=CC=CC4
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 92.82
|
enaminert
| 2
|
BrC=1C=CC=CC1N2CCCC2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 82.032
|
enaminert
| 2
|
BrC=1C=CC=CC1NC(=O)COC(=O)C=2C=C(N=C3C=CC=CC23)C4=CC=CO4
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 88.266
|
enaminert
| 2
|
BrC=1C=CC=NC1CN2CCCNC(=O)C2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 41.538
|
enaminert
| 2
|
BrC=1C=CN=C(OCC=2C=CC=CC2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 92.928
|
enaminert
| 2
|
BrC=1C=CSC1CCNS(=O)(=O)C=C
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 67.014
|
enaminert
| 2
|
BrC=1C=NC(=CC1C#N)N2CCC(C2)C=3C=CN=CC3
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 52.62
|
enaminert
| 2
|
BrC=1C=NC(=NC1)C2=NC=CO2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 47.82
|
enaminert
| 2
|
BrC=1C=NC(CN2CCCCC2CN3CCCC3=O)=C(Br)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 44.79
|
enaminert
| 2
|
BrC=1C=NC(CNC2CCOC3(CCC3)C2)=CN1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 38.808
|
enaminert
| 2
|
BrC=1C=NC(NCC=2C=CC=C(N2)N3CCCC3)=CN1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 55.194
|
enaminert
| 2
|
BrC=1C=NC=2NC(NC3CCCN(C3)C=4C=NC=CN4)=NC2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 52.176
|
enaminert
| 2
|
BrC=1C=NC=2NN=C(C(=O)NC3CC3)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 53.586
|
enaminert
| 2
|
BrC=1C=NC=2NN=C(C3=NC(CN4C=CC=N4)=NO3)C2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 67.782
|
enaminert
| 2
|
BrC=1C=NC=2OC(=O)NC2C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 51.456
|
enaminert
| 2
|
BrC=1C=NC=C(C1)C(=O)NCCN2CCCCCC2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 45.234
|
enaminert
| 2
|
BrC=1C=NC=C(CC2NC(=O)CC3CC4(CCC4)CN3C2=O)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 50.46
|
enaminert
| 2
|
BrC=1C=NC=C(CCC2=NC(=NO2)N3CCCC3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 79.83
|
enaminert
| 2
|
BrC=1C=NC=C(CN[C@H]2COC[C@H]2N3C=CN=N3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 40.914
|
enaminert
| 2
|
BrC=1C=NC=C(NCC=2C=CC=3SC=NC3C2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 74.01
|
enaminert
| 2
|
BrC=1C=NC=C(NCC=2C=CC=C(C2)C3=NN=CN3)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 56.976
|
enaminert
| 2
|
BrC=1C=NC=C2NCCCC12
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 22.644
|
enaminert
| 2
|
BrC=1C=NC=CC1C2=CN(CC=3C=CN=CC3)N=N2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 51.936
|
enaminert
| 2
|
BrC=1C=NC=CC1N2CCCC3(CCCO3)CC2
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 54.408
|
enaminert
| 2
|
BrC=1C=NN(C1)C=2C=CC(=NN2)C(=O)NCCN3C(=O)C=4C=CC=CC4C3=O
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 75.534
|
enaminert
| 2
|
BrC=1C=NN(CC(=O)N2CCC=3SC=CC3C2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 67.116
|
enaminert
| 2
|
BrC=1C=NN(CC2=CN=C(NCC=3C=COC3)S2)C1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 60.006
|
enaminert
| 2
|
BrC=1N=C(C2CCC2)N(CCC=3C=CSC3)N1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 86.796
|
enaminert
| 2
|
BrC=1N=C(NC2CS(=O)(=O)C=C2)C=CC1C#N
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 53.31
|
enaminert
| 2
|
BrC=1N=C2C=C(NCCC=3C=CC=NC3)C(Br)=CN2N1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 41.94
|
enaminert
| 2
|
BrC=1N=C2C=CC=CN2C1Br
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 75.294
|
enaminert
| 2
|
BrC=1N=C2CCCCN2C1C(=O)OCC3=CN=CS3
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 51.372
|
enaminert
| 2
|
BrC=1N=CN(CC2=NC(=NO2)N3CCCC3)N1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 51.906
|
enaminert
| 2
|
BrC=1OC=CC1C(=O)N2CCCC3(C2)OC(=O)NC3=O
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 46.548
|
enaminert
| 2
|
BrC=1SC=NC1C(=O)NC=2N=C(N=C3SC=CC23)C=4C=CC=CN4
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 65.286
|
enaminert
| 2
|
BrCC=1C=NC(C#N)=NC1
|
{'A': [{'CC#N': 95, 'O': 5}, {'C(=O)O': 0.0265}], 'B': [{'O': 100}, {'C(=O)O': 0.0265}]}
|
[(0, 99), (0.01, 99), (1.5, 0), (1.73, 0), (1.74, 99), (2, 99)]
|
('RP', 4.6, 30, 2.7)
| 3
| 30
| 57.42
|
enaminert
| 2
|
Brc1c(Br)c(Br)c2[nH]cnc2c1Br
|
{'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
| 979
|
metlin
| 1
|
Brc1c(Br)c(Br)c2[nH]nnc2c1Br
|
{'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
| 1,005.2
|
metlin
| 1
|
Brc1ccc(-c2ccc(CN=c3nc[nH][nH]3)o2)cc1
|
{'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
| 708
|
metlin
| 1
|
Brc1ccc(-c2ccc(CNCC3CCNCC3)o2)cc1
|
{'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
| 596.8
|
metlin
| 1
|
Brc1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1
|
{'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
| 702.6
|
metlin
| 1
|
Brc1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)cc1
|
{'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
| 775.7
|
metlin
| 1
|
Brc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1
|
{'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
| 703.3
|
metlin
| 1
|
Brc1ccc(-c2ccc(CNCc3cccnc3)o2)c(Br)c1
|
{'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
| 685.9
|
metlin
| 1
|
Brc1ccc(-c2csc(Cc3nc(-c4ccc5c(c4)OCO5)no3)n2)cc1
|
{'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
| 1,300.5
|
metlin
| 1
|
Brc1ccc(-c2nc(-c3ccc4nncn4c3)no2)cc1
|
{'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
| 913
|
metlin
| 1
|
Brc1ccc(-c2nc(-c3ccn4cnnc4c3)no2)cc1
|
{'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
| 929.4
|
metlin
| 1
|
Brc1ccc(-c2nc(=NCCC3=CCCCC3)c3ccccc3[nH]2)cc1
|
{'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
| 1,010.5
|
metlin
| 1
|
Brc1ccc(-c2nnc(Cc3nc(-c4ccccc4)no3)o2)cc1
|
{'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
| 1,095.3
|
metlin
| 1
|
Brc1ccc(-c2nnc(SCCCCOc3ccccc3)o2)cc1
|
{'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
| 1,282.6
|
metlin
| 1
|
Brc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1
|
{'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
| 1,030
|
metlin
| 1
|
Brc1ccc(-c2noc(Cc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1
|
{'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
| 1,269
|
metlin
| 1
|
Brc1ccc(-c2noc(Cc3nc(-c4ccccc4)cs3)n2)cc1
|
{'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
| 1,347.4
|
metlin
| 1
|
Brc1ccc(-c2noc(Cc3nnc(-c4ccccc4)o3)n2)cc1
|
{'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
| 1,114.8
|
metlin
| 1
|
Brc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1
|
{'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
| 573.6
|
metlin
| 1
|
Brc1ccc(CSc2nnc(-c3ccccc3)o2)cc1
|
{'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
| 1,184
|
metlin
| 1
|
Brc1ccc(CSc2nnc3ccc(-c4cccnc4)nn23)cc1
|
{'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
| 722.9
|
metlin
| 1
|
Brc1ccc(NCc2nnc(-c3ccccc3)o2)cc1
|
{'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
| 899.4
|
metlin
| 1
|
Brc1ccc(Nc2c(-c3ccc4c(c3)OCO4)nc3cnccn23)cc1
|
{'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
| 921
|
metlin
| 1
|
Brc1ccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)nc1
|
{'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
| 1,151.6
|
metlin
| 1
|
Brc1ccc(Nc2nc(-c3ccccc3)cs2)nc1
|
{'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
| 1,206.1
|
metlin
| 1
|
Brc1ccc(OCc2nc3c4ccccc4ncn3n2)cc1
|
{'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
| 980.6
|
metlin
| 1
|
Brc1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1
|
{'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
| 871.6
|
metlin
| 1
|
Brc1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1
|
{'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
| 885.3
|
metlin
| 1
|
Brc1ccc(OCc2nn3c([C@H]4COc5ccccc5O4)nnc3s2)cc1
|
{'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
| 1,043.5
|
metlin
| 1
|
Brc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
|
{'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
| 1,052.9
|
metlin
| 1
|
Brc1ccc(OCc2nnc3sc(-c4ccccn4)nn23)cc1
|
{'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
| 960.5
|
metlin
| 1
|
Brc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1
|
{'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
| 831
|
metlin
| 1
|
Brc1ccc(OCc2nnc3sc(-c4ccncc4)nn23)cc1
|
{'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
| 811
|
metlin
| 1
|
Brc1ccc(OCc2nnc3sc(CCc4ccccc4)nn23)cc1
|
{'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
| 1,057
|
metlin
| 1
|
Brc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(c3ccccn3)CC2)cc1
|
{'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
| 800.5
|
metlin
| 1
|
Brc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CCN(c3ncccn3)CC2)cc1
|
{'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
| 1,174.6
|
metlin
| 1
|
Brc1ccc([C@H]2CN3CCSC3=N2)cc1
|
{'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
| 645.3
|
metlin
| 1
|
Brc1ccc2nc(-c3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1
|
{'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
| 747.9
|
metlin
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.