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
|
|---|---|---|---|---|---|---|---|---|
Br.Br.CC=1C=CN=C(CN)C1O
|
{'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
| 13.806
|
enaminert
| 2
|
Br.Br.NC1(CC1)C2=CSC=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
| 8.856
|
enaminert
| 2
|
Br.BrC1=NC=2CCNCCC2S1
|
{'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
| 34.734
|
enaminert
| 2
|
Br.BrC=1C=CC=C(C1)C2=CSC(=N2)C3=CC=CO3
|
{'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
| 93.378
|
enaminert
| 2
|
Br.BrC=1C=CC=CC1C2=CSC(NC=3C=CC=CN3)=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
| 76.716
|
enaminert
| 2
|
Br.CC(=O)NC1(C)CNC1
|
{'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
| 9.834
|
enaminert
| 2
|
Br.CC1=NN=C2SC(N)=NN12
|
{'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
| 15.072
|
enaminert
| 2
|
Br.CC1CNCCC=2C=CC(O)=CC12
|
{'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
| 20.862
|
enaminert
| 2
|
Br.CC=1C=CC(=O)NC1N
|
{'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
| 25.596
|
enaminert
| 2
|
Br.CCC(C)C1=CSC(N)=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
| 39.762
|
enaminert
| 2
|
Br.CCCNC(=NCCNC(=O)C=1C=CC(Br)=CC1)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
| 57.204
|
enaminert
| 2
|
Br.CN1CCC1CBr
|
{'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
| 10.308
|
enaminert
| 2
|
Br.ClC=1C=NC=CC1C(=O)CBr
|
{'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
| 67.242
|
enaminert
| 2
|
Br.OC(=O)C1(CCCN1)C(F)(F)F
|
{'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
| 11.088
|
enaminert
| 2
|
Br.OC(=O)C1=CSC=2C(Br)=CC=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
| 57.756
|
enaminert
| 2
|
BrC(=CC=1C=CC=CC1)C=NNC(=O)C2=CC(=NN2)C3CC3
|
{'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
| 72.804
|
enaminert
| 2
|
BrC1(Br)CC(C1)C(=O)OCCOCC=2C=CC=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
| 80.04
|
enaminert
| 2
|
BrC1=C(N=C2CCCN12)C(=O)NC(C3CCCC3)C(=O)N4CCN5CCOCC5C4
|
{'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
| 45.504
|
enaminert
| 2
|
BrC1=CC(I)=CNC1=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
| 58.812
|
enaminert
| 2
|
BrC1=CC=C(CNC2(CC=C)CCOC2)S1
|
{'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
| 30.78
|
enaminert
| 2
|
BrC1=CC=C(O1)C(=O)NNC(=S)NCC=2C=CC=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
| 65.718
|
enaminert
| 2
|
BrC1=CC=C(O1)C2=NN=C(CN3CCCCC3C4=NC=5C=CC=CC5S4)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
| 89.898
|
enaminert
| 2
|
BrC1=CC=C(S1)C(=O)COC(=O)CCC2=CNC=3C=CC=CC23
|
{'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
| 84.204
|
enaminert
| 2
|
BrC1=CC=C(S1)C2(CNCC=3C=CNN3)CCC2
|
{'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
| 57.612
|
enaminert
| 2
|
BrC1=CC=C(S1)C2=CSC(NC(=O)C=3C=NC=CN3)=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
| 82.776
|
enaminert
| 2
|
BrC1=CC=C(S1)C2=NOC(=N2)C3CC3
|
{'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
| 47.508
|
enaminert
| 2
|
BrC1=CC=C(S1)S(=O)(=O)NC(=O)C=2C=NC=3SC=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
| 63.006
|
enaminert
| 2
|
BrC1=CC=C(S1)S(=O)(=O)NC(=O)CC2OCCC=3SC=CC23
|
{'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
|
enaminert
| 2
|
BrC1=CC=C(S1)S(=O)(=O)NC=2C=CC(=CC2)C(=O)NCCC=3C=CC=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
| 78.258
|
enaminert
| 2
|
BrC1=CN(CC(=O)NC=2C=CN=C(SC=3C=CC=CN3)C2)C(=O)NC1=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
| 47.328
|
enaminert
| 2
|
BrC1=CN(CCNCC2CC32CCCCC3)N=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
| 39.876
|
enaminert
| 2
|
BrC1=CN=C2C(NCCC3CCC(=O)N3)=NC=NN12
|
{'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
| 55.29
|
enaminert
| 2
|
BrC1=CNC(=O)C=2C=CC=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
| 44.808
|
enaminert
| 2
|
BrC1=CNC=2C=C(C=NC12)C3=NC(CN4C=CN=N4)=NO3
|
{'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
| 47.826
|
enaminert
| 2
|
BrC1=CSC(=C1)C2=NN=C3CCOCCN23
|
{'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
| 63.846
|
enaminert
| 2
|
BrC1=CSC(=C1)C2=NN=C3N2CCCC43CCOCC4
|
{'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
| 62.832
|
enaminert
| 2
|
BrC1=CSC(CN2N=C3COCCN3C2=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
| 65.892
|
enaminert
| 2
|
BrC1=CSC(CNC(=O)N2CCOCC2)=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
| 55.896
|
enaminert
| 2
|
BrC1=CSC=C1CNC=2C=CC(=O)NN2
|
{'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
| 50.544
|
enaminert
| 2
|
BrC1=CSN=C1OCC2=NC(C#N)=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
| 79.824
|
enaminert
| 2
|
BrC1=NOC(C2CC2)=C1C(=O)OCC3=CC=4C=CC=CC4NC3=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
| 43.134
|
enaminert
| 2
|
BrC1=NSC(=N1)N(CCOC2CC2)CC=3C=CSC3
|
{'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
| 79.038
|
enaminert
| 2
|
BrC1=NSC=C1C(=O)N[C@H]2C[C@@H](C2)C3=NN=C4CCCCCN34
|
{'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
| 53.85
|
enaminert
| 2
|
BrC=1C(NCC2=NN=C(O2)C3CCC3)=CC=C4SC=NC14
|
{'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
| 72.846
|
enaminert
| 2
|
BrC=1C=C(C#N)C2=NC=NN2C1
|
{'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
| 54.306
|
enaminert
| 2
|
BrC=1C=C(C#N)C=C(C1)N2C=C(N=N2)C3COCCO3
|
{'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
| 71.91
|
enaminert
| 2
|
BrC=1C=C(C=CC1C#N)N2CCC(CC2)C3=NC=CO3
|
{'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
| 82.806
|
enaminert
| 2
|
BrC=1C=C(C=O)C2=NNC=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
| 69.804
|
enaminert
| 2
|
BrC=1C=C(CC2=NOC(=N2)[C@@H]3C[C@H]4CC[C@@H]3O4)C=C5OCCOC15
|
{'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
| 78.99
|
enaminert
| 2
|
BrC=1C=C(CN(CC2=NOC=3CCCCC23)S(=O)(=O)C=C)C=C4OCCOC14
|
{'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
| 88.74
|
enaminert
| 2
|
BrC=1C=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=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
| 71.496
|
enaminert
| 2
|
BrC=1C=C(CN2C=C(N=N2)C=3C=NN(CC(=O)NC(C4CC4)C5=NC=CS5)C3)NN1
|
{'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
| 65.628
|
enaminert
| 2
|
BrC=1C=C(CNC2=CN(CC=3C=CC=CC3)N=N2)C=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
| 72.216
|
enaminert
| 2
|
BrC=1C=C(NC(=O)CCN2CCOCC2)C=CC1C#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
| 41.652
|
enaminert
| 2
|
BrC=1C=C(NC=2C=C3COCCN3N2)N=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
| 54.918
|
enaminert
| 2
|
BrC=1C=C(NCC=2C=CON2)C=C3OCCCOC13
|
{'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
| 76.278
|
enaminert
| 2
|
BrC=1C=C2N=CC=CC2=CC1OC=3N=NC=4CCCC4C3C#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
| 78.756
|
enaminert
| 2
|
BrC=1C=C2NN=CC2=NC1Br
|
{'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
| 68.016
|
enaminert
| 2
|
BrC=1C=CC(=C(C#N)C1)N2C=CN=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
| 62.568
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C(=O)CSC2=NN=NN2C=3C=CC=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
| 84.486
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C(=O)NC2=CC(=NN2)C3CC3
|
{'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
| 67.032
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C(=O)NCCC(=O)NC=2C=CC=NC2
|
{'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
| 52.518
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C(=O)NCCC(=O)NCC2(CCCCC2)N3CCOCC3
|
{'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
| 49.626
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C2(CC2)NS(=O)(=O)CC=3C=CC=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
| 80.28
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C2=NNC(CNC(=O)C=3C=CC=C4C(=O)NN=CC34)=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
| 63.282
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C2CCCN2C(=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
| 67.71
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C=2C=CN=C(N2)N3CCC(C3)N4CC=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
| 91.692
|
enaminert
| 2
|
BrC=1C=CC(=CC1)C=2N=NN(CC3=CC(=O)N4C=CSC4=N3)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
| 65.454
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)CC2COC2
|
{'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
| 60.102
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)CCN2N=NC(=N2)C=3C=CC=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
| 77.94
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)N2CCCCC2C(=O)NNC(=O)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
| 71.646
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)N2CCN(CC3=CC(=O)N4C(=CSC4=N3)C=5C=CC=CC5)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
| 68.994
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)NC2CCC2
|
{'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
| 80.37
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)NC=2C=CC=C3C=CC=NC23
|
{'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
| 85.62
|
enaminert
| 2
|
BrC=1C=CC(=CC1)S(=O)(=O)NCC=2C=CC(CN3C=CN=C3)=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
| 55.11
|
enaminert
| 2
|
BrC=1C=CC(=CC1)[C@H]2C[C@@H](C2)NC(=O)NC3CCCC3C#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
| 76.638
|
enaminert
| 2
|
BrC=1C=CC(=CC1C(=O)NC=2C=CC=C3C=CC=CC23)S(=O)(=O)N4CCCC4
|
{'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
| 81.684
|
enaminert
| 2
|
BrC=1C=CC(=NN1)N2CCOCC2
|
{'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
| 55.722
|
enaminert
| 2
|
BrC=1C=CC(=O)N(CC(=O)N2CCC3(C2)CCCOC3)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
| 56.082
|
enaminert
| 2
|
BrC=1C=CC(C#N)=NC1N2CCN(CC=3N=CNN3)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
| 49.032
|
enaminert
| 2
|
BrC=1C=CC(CN(CC=C)C=2N=CN=C(N2)N3CCOCC3)=CC1
|
{'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
| 92.772
|
enaminert
| 2
|
BrC=1C=CC(CN2C=C(N=N2)C=3C=NC=NC3)=CC1
|
{'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(CN2CCN(CC2)C(=O)C3=CC=C(S3)C4=CC=CO4)=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
| 65.058
|
enaminert
| 2
|
BrC=1C=CC(NCC2=NN=C(O2)C3CC3)=C4CCCCC14
|
{'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
| 85.962
|
enaminert
| 2
|
BrC=1C=CC(NS(=O)(=O)C=2C=CC=CC2)=CC1
|
{'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
| 76.566
|
enaminert
| 2
|
BrC=1C=CC(OC=2C=CC=C(NC(=O)C=3C=CC=C(C#CC4CC4)C3)C2)=CC1
|
{'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
| 94.668
|
enaminert
| 2
|
BrC=1C=CC(OCC2=NC(CN3C=CC=CC3=O)=NO2)=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
| 52.26
|
enaminert
| 2
|
BrC=1C=CC(SCC#N)=CC1
|
{'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
| 74.16
|
enaminert
| 2
|
BrC=1C=CC2=NC=3CCNCC3N2C1
|
{'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
| 16.734
|
enaminert
| 2
|
BrC=1C=CC2=NC=CC(=O)N2C1
|
{'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
| 54.576
|
enaminert
| 2
|
BrC=1C=CC=2C(=NN=CC2C1)N3CC[C@@H](C3)OC4CC4
|
{'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
| 46.59
|
enaminert
| 2
|
BrC=1C=CC=2C(=O)C(=O)C=3C=CC=CC3C2C1
|
{'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
| 84.468
|
enaminert
| 2
|
BrC=1C=CC=2C(=O)N(C3CCC(=O)NC3=O)C(=O)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
| 57.942
|
enaminert
| 2
|
BrC=1C=CC=2C(=O)N(CCC(=O)NC=3C=CC=NC3)C(=O)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
| 53.676
|
enaminert
| 2
|
BrC=1C=CC=2C=C(NC2C1)C(=O)NCC(N3CCOCC3)C4=CC=CS4
|
{'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
| 62.634
|
enaminert
| 2
|
BrC=1C=CC=2C=NC=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
| 37.866
|
enaminert
| 2
|
BrC=1C=CC=2N=C(CN3CCCC(C3)C=4C=CC=CC4)NC(=O)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
| 69.12
|
enaminert
| 2
|
BrC=1C=CC=2N=CN(CCN3C=CC=N3)C(=O)C2N1
|
{'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
| 44.826
|
enaminert
| 2
|
BrC=1C=CC=2NC(=O)COC2C1
|
{'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
| 66.498
|
enaminert
| 2
|
BrC=1C=CC=2NC(=S)OC2C1
|
{'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
| 55.302
|
enaminert
| 2
|
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