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rxn_mech / test5 /template /indices.json
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update test5 for 85 rxn type (each 5 samples)
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 {
"CO2H-tBu deprotection": [
3648,
819,
9012,
8024,
7314
],
"Triflyloxy Sonogashira coupling": [
142,
104,
692,
558,
89
],
"CO2H-Me deprotection": [
77397,
55302,
4165,
3905,
12280
],
"Grignard + acid chloride ketone synthesis": [
27,
29,
64,
77,
3
],
"Friedel-Crafts acylation": [
9195,
3257,
8928,
6873,
3611
],
"Bromo Grignard reaction": [
3679,
4827,
2278,
6630,
7121
],
"Pinner reaction": [
53,
6216,
6601,
1307,
5719
],
"Sulfanyl to sulfonyl": [
6924,
5574,
4552,
2547,
3527
],
"Ester Schotten-Baumann": [
5514,
1674,
1519,
6224,
1584
],
"Weinreb ketone synthesis": [
1470,
1408,
2472,
1083,
177
],
"Isocyanate + amine urea coupling": [
15054,
17571,
4090,
12403,
2582
],
"Sulfonamide Schotten-Baumann": [
36178,
19213,
41198,
40535,
23700
],
"Mitsunobu sulfonamide reaction": [
591,
196,
721,
71,
46
],
"Iodo N-alkylation": [
3733,
4741,
1307,
3814,
1654
],
"Hydroxy to chloro": [
6227,
4554,
7428,
5977,
2664
],
"Ketone Dess-Martin oxidation": [
1516,
1455,
858,
2745,
1093
],
"Iodo Miyaura boration": [
73,
175,
546,
250,
167
],
"SNAr ether synthesis": [
30294,
24867,
17691,
41943,
45099
],
"Bromination": [
14392,
21252,
3665,
15010,
2103
],
"CO2H-Et deprotection": [
52759,
20673,
26290,
17546,
4337
],
"N-Cbz deprotection": [
3456,
14960,
9292,
14358,
11762
],
"Sulfonic ester Schotten-Baumann": [
10311,
6967,
16358,
12964,
15035
],
"Fischer-Speier esterification": [
1170,
2169,
1143,
2020,
4598
],
"Bromo Buchwald-Hartwig amination": [
17661,
8609,
19155,
14038,
19121
],
"Darzens bromination": [
51,
46,
28,
17,
65
],
"Iodination": [
8085,
1489,
771,
1796,
2504
],
"Methyl esterification": [
10280,
2621,
11149,
6916,
9771
],
"Iodo Sonogashira coupling": [
1040,
6304,
6252,
7668,
8669
],
"Ketone to alcohol reduction": [
8238,
18128,
376,
3753,
17595
],
"Iodo N-methylation": [
12302,
4371,
12592,
10501,
5573
],
"Aldehyde Dess-Martin oxidation": [
913,
2404,
3561,
1295,
3716
],
"Ketone reductive amination": [
106,
8630,
16403,
5854,
16635
],
"Keto alpha-alkylation": [
1743,
10244,
4889,
10468,
8317
],
"Triflyloxy Miyaura boration": [
623,
203,
156,
382,
780
],
"Chlorination": [
2646,
8837,
8689,
9,
9813
],
"Chloro Miyaura boration": [
663,
1000,
39,
229,
743
],
"Ester hydrolysis": [
2519,
1961,
474,
1973,
4647
],
"O-TBDPS deprotection": [
322,
350,
1990,
283,
2181
],
"Grignard ester substitution": [
64,
65,
243,
84,
135
],
"Bromo Suzuki coupling": [
55461,
27760,
26365,
40857,
52296
],
"Iodo Stille reaction": [
1375,
1330,
764,
897,
1842
],
"Bromo Sonogashira coupling": [
8479,
7397,
1982,
4061,
3681
],
"O-Bn deprotection": [
2098,
11078,
689,
18150,
7540
],
"Chloro Sonogashira coupling": [
1205,
451,
14,
145,
1292
],
"Alcohol + amine condensation": [
964,
3750,
1104,
514,
5413
],
"O-TBS deprotection": [
1160,
8423,
3899,
4562,
10960
],
"Mitsunobu aryl ether synthesis": [
15906,
7020,
17669,
4335,
18711
],
"Chloro Buchwald-Hartwig amination": [
9440,
7744,
3981,
12855,
7749
],
"Weinreb amide synthesis": [
3334,
1559,
772,
794,
5398
],
"Iodo Grignard reaction": [
110,
90,
108,
105,
119
],
"Bromo Miyaura boration": [
11945,
887,
11032,
10706,
10587
],
"Bromo Stille reaction": [
806,
496,
3298,
5965,
2779
],
"Chloro Suzuki coupling": [
26233,
3580,
8147,
6278,
6232
],
"Carboxylic acid + amine condensation": [
140584,
117601,
36747,
110593,
48100
],
"Darzens chlorination": [
2281,
3789,
2046,
617,
3630
],
"Wohl-Ziegler bromination": [
6619,
7012,
4508,
802,
414
],
"Esterification": [
21369,
17713,
483,
3056,
7745
],
"Mitsunobu ester synthesis": [
170,
416,
497,
492,
218
],
"Bromo Grignard preparation": [
205,
30,
84,
194,
1
],
"O-TIPS deprotection": [
399,
271,
948,
802,
803
],
"N-Cbz protection": [
3727,
2336,
3465,
4552,
5422
],
"Bechamp reduction": [
7973,
2536,
3111,
4861,
3566
],
"Bromo N-alkylation": [
7665,
7989,
41104,
7492,
6572
],
"Isocyanate + alcohol reaction": [
2392,
1952,
2059,
2175,
644
],
"Carboxylic ester + amine reaction": [
1863,
16640,
2625,
6089,
2245
],
"Mitsunobu imide reaction": [
1218,
139,
1382,
481,
826
],
"Carboxy to carbamoyl": [
1964,
9333,
4033,
9485,
9740
],
"Claisen-Schmidt condensation": [
162,
2536,
335,
1717,
2692
],
"Amide Schotten-Baumann": [
38251,
37042,
34261,
20733,
17089
],
"Carbamate Schotten-Baumann": [
3346,
10972,
11734,
5147,
3910
],
"Chloro Stille reaction": [
1087,
1621,
536,
1228,
1872
],
"Mesyloxy N-alkylation": [
5180,
1188,
152,
7508,
1638
],
"Methoxy to hydroxy": [
2400,
17617,
6984,
16576,
8690
],
"Knoevenagel condensation": [
2170,
5718,
1127,
4002,
6054
],
"Ester to alcohol reduction": [
9338,
5169,
14358,
17800,
23053
],
"Wittig olefination": [
2478,
5010,
6611,
5357,
4333
],
"Steglich esterification": [
64,
2452,
848,
1100,
2166
],
"Aldehyde reductive amination": [
7564,
7014,
48655,
36256,
10187
],
"Chloro N-alkylation": [
17848,
18465,
39638,
13803,
22471
],
"Chloro Grignard reaction": [
416,
1407,
1298,
540,
1035
],
"Williamson ether synthesis": [
64032,
32914,
6658,
12097,
55518
],
"Iodo Buchwald-Hartwig amination": [
1133,
180,
14,
1366,
535
],
"Iodo Suzuki coupling": [
10438,
4291,
2647,
12144,
7239
],
"N-Boc protection": [
18077,
23123,
14014,
18379,
316
],
"N-Boc deprotection": [
29327,
19724,
39073,
143023,
9444
]
}