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 |
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