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
c1cncc(-c2noc(CO[C@@H]3CCCN(C4CCCC4)C3)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
584.7
metlin
1
c1cncc(CN2CC(Oc3ccc(-c4noc(-c5ccncc5)n4)cc3)C2)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
813.2
metlin
1
c1cncc(CN2CCC(Cc3ccc(COc4ccncc4)cc3)CC2)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
86.2
metlin
1
c1cncc(CN2CCC(N(Cc3cccnc3)C3CCOCC3)CC2)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
77.8
metlin
1
c1cncc(CN2CCC(OC3CCN(Cc4cccnc4)CC3)CC2)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
84.1
metlin
1
c1cncc(CN2CCC([C@@H]3CCNC3)CC2)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
82.7
metlin
1
c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)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
675
metlin
1
c1cncc(CN2CCC[C@@H](OCc3nc(-c4ccncc4)no3)C2)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
556.8
metlin
1
c1cncc(CN2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)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
71.1
metlin
1
c1cncc(CN2CCN(c3ncnc4c3CCC4)CC2)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
84
metlin
1
c1cncc(CN2CCc3c(sc4ncnc(N5CCOCC5)c34)C2)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
648.6
metlin
1
c1cncc(CN=c2[nH]cnc3c2CCC3)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
78
metlin
1
c1cncc(Cc2noc(C3CN(Cc4ccsc4)C3)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
91.9
metlin
1
c1cnn(-c2cc(N3CCCC3)ncn2)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
678
metlin
1
c1cnn(-c2cc(N3CCSCC3)ncn2)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
832.6
metlin
1
c1cnn(-c2ccc(-c3noc(-c4ccc5c(c4)OCO5)n3)cn2)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
1,174
metlin
1
c1cnn(-c2ccc(-c3noc(C4CCC4)n3)cn2)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
1,086.5
metlin
1
c1coc(-c2n[nH]c(=Nc3nc4cc5c(cc4s3)OCO5)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
693.5
metlin
1
c1coc(-c2nc(-c3ccc4c(c3)nnn4CCN3CCCCC3)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
651.6
metlin
1
c1coc(-c2nc3ccccc3c3nnc(SCc4cn5ccccc5n4)n23)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
867.2
metlin
1
c1coc(-c2nnc(-c3cc4ccccc4o3)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
925
metlin
1
c1coc(CN2CC(Oc3ccc(-c4noc(-c5ccncc5)n4)cc3)C2)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
665
metlin
1
c1coc(CN2CC(Oc3ccc(-c4noc(C5CC5)n4)cc3)C2)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
684.2
metlin
1
c1csc(-c2csc(CN3CCNCC3)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
548.2
metlin
1
c1csc(-c2n[nH]cc2CN2CCN(c3cnn4cnnc4c3)CC2)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
835.3
metlin
1
c1csc(-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
613.6
metlin
1
c1csc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)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
626.1
metlin
1
c1csc(-c2nc(-c3ccnc(N4CCCC4)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
665.2
metlin
1
c1csc(CN2CCC(c3nc(-c4cnccn4)n[nH]3)CC2)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
555.3
metlin
1
c1csc(CN2CC[C@@H](Oc3ccccc3-c3nc(-c4cnccn4)no3)C2)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
662.4
metlin
1
c1csc(Cc2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)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
646.4
metlin
1
c1nc(N2CCOCC2)c2c[nH]nc2n1
{'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
340
metlin
1
c1nc(NC2CCCCCC2)c2nc[nH]c2n1
{'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
564.2
metlin
1
c1nc2[nH][nH]cc-2c(=NCCCN2CCOCC2)n1
{'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
metlin
1
c1nc2c(c(=NCc3ccc4c(c3)OCO4)[nH]1)CCC2
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (3, 5), (5, 50), (20, 85), (23, 85)]
('RP', 2.1, 50, 1.8)
0.1
40
606.1
metlin
1
c1nc2c(c(N3CCC(N4CCCCC4)CC3)n1)CCC2
{'A': [{'O': 100}, {'C(=O)O': 0.0265}], 'B': [{'CC#N': 100}, {'C(=O)O': 0.0265}]}
[(0, 5), (3, 5), (5, 50), (20, 85), (23, 85)]
('RP', 2.1, 50, 1.8)
0.1
40
90
metlin
1
c1nc2ccc(-c3nc(-c4ccc5c(c4)nnn5CCN4CCCCC4)no3)cc2[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
569.9
metlin
1
c1nn2cnnc2cc1N1CCN(Cc2csc3c2CCCC3)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
608.8
metlin
1
c1nnc(C2CC2)n1C1CCNCC1
{'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
83.4
metlin
1