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
Brc1ccc2nc(N3CCNCC3)sc2c1
{'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
556.7
metlin
1
Brc1cccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)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
714.2
metlin
1
Brc1cccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)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
725.6
metlin
1
Brc1cccc(-c2nc3cnccn3c2NC2CCCCC2)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
1,134.3
metlin
1
Brc1cccc(-c2nc3ncccn3c2NCc2ccccc2)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
860.1
metlin
1
Brc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)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
859.7
metlin
1
Brc1cccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)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
1,063.2
metlin
1
Brc1cccc(-c2nnc(Cc3nc(-c4ccccc4)no3)o2)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
1,076.9
metlin
1
Brc1cccc(-c2nnc(Cc3nc(-c4cccnc4)no3)o2)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
845.2
metlin
1
Brc1cccc(-c2nnc(Cc3nc(-c4ccncc4)no3)o2)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
853.6
metlin
1
Brc1cccc(-c2nnc3sc(-c4ccncc4)nn23)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
837.8
metlin
1
Brc1cccc(-c2noc(-c3nc(-c4ccncc4)no3)n2)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
1,147.5
metlin
1
Brc1cccc(-c2noc(CSc3nccn3-c3ccccc3)n2)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
1,019.3
metlin
1
Brc1cccc(-c2noc(Cc3nnc(-c4ccccc4)o3)n2)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
1,087.6
metlin
1
Brc1cccc(-c2noc(Cn3ccnc3)n2)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
650
metlin
1
Brc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
{'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
836.5
metlin
1
Brc1ccccc1Cc1nc(-c2ccc3nncn3c2)no1
{'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
724.2
metlin
1
Brc1ccccc1Cc1nc(-c2ccn3cnnc3c2)no1
{'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
805.6
metlin
1
Brc1cn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2cn1
{'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
915.7
metlin
1
Brc1cn2c(Nc3ccc4c(c3)OCO4)c(-c3ccccc3)nc2cn1
{'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
940.5
metlin
1
Brc1cncc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)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
631.2
metlin
1
Brc1cncc(-c2nc(-c3cccc(-c4cc[nH]n4)c3)no2)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
954.3
metlin
1
C#CC(c1ccccc1)(c1ccccc1)n1ccnc1
{'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
738.7
metlin
1
C#CC1(N2CCCCC2)CCCCC1
{'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
638.2
metlin
1
C#CCC1CCCN(C1)C2=NN=NN2CCC3CC3
{'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
73.23
enaminert
2
C#CCCC1=NC=2C=CC=CC2S1
{'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
68.958
enaminert
2
C#CCCNC(=O)c1ccc(C)c(C)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
719.5
metlin
1
C#CCCNC(=O)c1cccn(C)c1=O
{'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
571.7
metlin
1
C#CCCOC(O)=Nc1ccccc1
{'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
877.5
metlin
1
C#CCN[C@@H]1CCc2ccccc21
{'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
613.1
metlin
1
C#CCN[C@H]1CCC=2C=CC=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
37.548
enaminert
2
C#CCNc1ccc(C(=O)OCC)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
878.7
metlin
1
C#CCOC(=O)C1=CCCN(C)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
109.1
metlin
1
C#CCOC=1C=CC(=CC1)C2=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
59.166
enaminert
2
C#CCOCC1CCN(C(=O)CC2CCCCC2)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
863.7
metlin
1
C#CCOCC1CCN(C(=O)CSC2CCCC2)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
852.1
metlin
1
C#CCOCC1CCN(C(=O)CSCc2ccccc2)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
850.3
metlin
1
C#CCOCC1CCN(C(=O)Cc2noc3ccccc23)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
760.6
metlin
1
C#CCOCC1CCN(C(=O)c2cc(-c3cccs3)[nH]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
733.9
metlin
1
C#CCOCC1CCN(S(=O)(=O)c2ccccc2)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
866.1
metlin
1
C#CCOCCNC=1C=CN2C=CN=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
13.29
enaminert
2
C#CCOC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)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
577.1
metlin
1
C#CCOC[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)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
840.5
metlin
1
C#CCOC[C@@H]1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)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
1,131.4
metlin
1
C#CCOC[C@@H]1CN(c2ccccc2)C(=O)O1
{'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
832.6
metlin
1
C#CCOC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)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
606.2
metlin
1
C#CCOC[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)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
870.6
metlin
1
C#CCOc1ccc([C@H]2CC(O)=Nc3n[nH]c(C)c32)cc1OC
{'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
645.7
metlin
1
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
{'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
1,155.4
metlin
1
C#CCSc1nc(-c2ccco2)n[nH]1
{'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
718.9
metlin
1
C#CCSc1nc(=O)n2ccc(C)cc2n1
{'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
645.4
metlin
1
C#CCSc1nc2ccc([N+](=O)[O-])cc2s1
{'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
934.6
metlin
1
C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12
{'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
998.4
metlin
1
C#CCSc1nc2ccccc2c2nc(-c3ccncc3)nn12
{'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
977.1
metlin
1
C#CCSc1nc2sc(C)c(C)c2c(=O)n1C
{'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
982.7
metlin
1
C#CC[C@H](Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)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
619
metlin
1
C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
{'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
628.6
metlin
1
C#CCn1cnc2c(oc3ccccc32)c1=O
{'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
673.3
metlin
1
C#C[C@@](C)(CC)OC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C
{'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
567.8
metlin
1
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C(=C)C[C@@]21CC
{'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
991.1
metlin
1
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
{'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
1,045.9
metlin
1
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]21C
{'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
1,183.7
metlin
1
C#Cc1cccc(N=C(O)c2ccc(Cl)cc2Cl)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
1,063.5
metlin
1
C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)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
707.2
metlin
1
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)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
662.8
metlin
1
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)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
673.8
metlin
1
C(#Cc1ccccc1)CN1CCN(CC#Cc2ccccc2)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
615.8
metlin
1
C(#Cc1ccccc1)CN1CCN(c2ccccn2)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
553.3
metlin
1
C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.053}], 'B': [{'CC#N': 98, 'O': 2}, {'C(=O)O': 0.053}]}
[(0.0, 0.0), (2.5, 0.0), (7.5, 10.0), (10.0, 100.0), (12.0, 100.0), (18.0, 0.0), (25.0, 0.0)]
('RP', 2, 150, 1.7)
0.4
30
267.68304
report
45
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
{'A': [{'CC#N': 100}, {}], 'B': [{'O': 100}, {'C(=O)[O-].[NH4+]': 0.0028}]}
[(0.0, 5.0), (1.0, 5.0), (10.0, 51.0), (13.0, 51.0), (13.1, 5.0), (20.0, 5.0)]
('HI', 2.1, 150, 5)
0.3
40
630
report
7
C(/C(=C\C(=O)O)/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
94.2
report
9
C(/C(=C\C(=O)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
75.6
report
6
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)\C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 10.0), (4.0, 50.0), (17.0, 95.0), (25.0, 95.0), (25.1, 10.0), (30.0, 10.0)]
('RP', 2.1, 50, 3.5)
0.2
30
966
report
11
C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 10.0), (4.0, 50.0), (17.0, 95.0), (25.0, 95.0), (25.1, 10.0), (30.0, 10.0)]
('RP', 2.1, 50, 3.5)
0.2
30
816
report
11
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)C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 10.0), (4.0, 50.0), (17.0, 95.0), (25.0, 95.0), (25.1, 10.0), (30.0, 10.0)]
('RP', 2.1, 50, 3.5)
0.2
30
966
report
11
C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CO': 100}, {'C(=O)O': 0.0265}]}
[(0.0, 10.0), (4.0, 50.0), (17.0, 95.0), (25.0, 95.0), (25.1, 10.0), (30.0, 10.0)]
('RP', 2.1, 50, 3.5)
0.2
30
816
report
11
C(=C/C(=O)O)\C(=O)O
{'A': [{'CC#N': 100}, {}], 'B': [{'O': 100}, {'C(=O)[O-].[NH4+]': 0.0028}]}
[(0.0, 5.0), (1.0, 5.0), (10.0, 51.0), (13.0, 51.0), (13.1, 5.0), (20.0, 5.0)]
('HI', 2.1, 150, 5)
0.3
40
570
report
7
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
112.8
report
6
C(=C/C(=O)O)\C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.053}], 'B': [{'CC#N': 98, 'O': 2}, {'C(=O)O': 0.053}]}
[(0.0, 0.0), (2.5, 0.0), (7.5, 10.0), (10.0, 100.0), (12.0, 100.0), (18.0, 0.0), (25.0, 0.0)]
('RP', 2, 150, 1.7)
0.4
30
147.81441
report
45
C(=C/CSc1ccccn1)\CSc1ccccn1
{'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
955
metlin
1
C(=C/c1ccc(/C=C/c2ccccc2)nn1)\c1ccccc1
{'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
1,144.6
metlin
1
C(=C/c1ccccc1)\CN1CCC(c2nc3ccccc3[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
78.8
metlin
1
C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)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
972
metlin
1
C(=C/c1ccccc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)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
884.2
metlin
1
C(=C/c1ccccn1)\c1ccccn1
{'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
590.4
metlin
1
C(=C/c1cccs1)\c1nc(-c2cccc(-c3cc[nH]n3)c2)no1
{'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
1,012.5
metlin
1
C(=C/c1ccncc1)\c1ccncc1
{'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
110.9
metlin
1
C(=CC(=O)O)C(=O)N
{'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
119.7
report
9
C(=CC(=O)O)C(=O)N
{'A': [{'O': 100}, {'C(=O)O': 0.0331, 'C(=O)[O-].[NH4+]': 0.01}], 'B': [{'CC#N': 95, 'O': 5}, {'C(=O)C': 0.0331, 'C(=O)[O-].[NH4+]': 0.01}]}
[(0, 100), (2, 100), (7.7, 70), (9.5, 40), (10.25, 30), (12.75, 100), (17, 100)]
('HI', 2.1, 150, 1.7)
0.4
45
1.12
retip
4
C(=CC(=O)O)C(=O)O
{'A': [{'CC#N': 100}, {}], 'B': [{'O': 100}, {'C(=O)[O-].[NH4+]': 0.0028}]}
[(0.0, 5.0), (1.0, 5.0), (10.0, 51.0), (13.0, 51.0), (13.1, 5.0), (20.0, 5.0)]
('HI', 2.1, 150, 5)
0.3
40
570
report
7
C(=CC(=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
112.8
report
6
C(=CC(=O)O)C(=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
212.55
report
10
C(=CC(=O)O)C(=O)O
{'A': [{'O': 100}, {'C(=O)O': 0.053}], 'B': [{'CC#N': 98, 'O': 2}, {'C(=O)O': 0.053}]}
[(0.0, 0.0), (2.5, 0.0), (7.5, 10.0), (10.0, 100.0), (12.0, 100.0), (18.0, 0.0), (25.0, 0.0)]
('RP', 2, 150, 1.7)
0.4
30
147.81441
report
45
C(=CC(=O)[O-])C(=O)[O-]
{'A': [{'CC#N': 100}, {}], 'B': [{'O': 100}, {'C(=O)[O-].[NH4+]': 0.0028}]}
[(0.0, 5.0), (1.0, 5.0), (10.0, 51.0), (13.0, 51.0), (13.1, 5.0), (20.0, 5.0)]
('HI', 2.1, 150, 5)
0.3
40
147
report
7
C(=CC(=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(=CC(=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(=CSSC=CC)C
{'A': [{'CC#N': 100}, {'C(=O)O': 0.0133}], 'B': [{'O': 100}, {'C(=O)O': 0.0133}]}
[(0, 99.9), (2, 91.0), (7, 87.5), (10, 70), (12, 50), (13, 50), (15, 0.1)]
('RP', 2.1, 50, 1.7)
0.25
40
384.6
massbank
3
C(=CSSC=CC)C
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 0.5), (0.1, 0.5), (10, 80), (10.1, 99.5), (12, 99.5), (12.1, 0.5), (15, 0.5)]
('RP', 2.1, 100, 1.7)
0.35
40
384.6
retip
5
C(=C\C(=O)O)\C(=O)N
{'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
119.7
report
9
C(=C\C(=O)[O-])\C(=O)[O-]
{'A': [{'CC#N': 100}, {}], 'B': [{'O': 100}, {'C(=O)[O-].[NH4+]': 0.0028}]}
[(0.0, 5.0), (1.0, 5.0), (10.0, 51.0), (13.0, 51.0), (13.1, 5.0), (20.0, 5.0)]
('HI', 2.1, 150, 5)
0.3
40
147
report
7