Datasets:

rxn_mech / test5 /indices.json
hcaoaf's picture
update test5 for 85 rxn type (each 5 samples)
8e38182 verified
{
"CO2H-tBu deprotection": [
1309,
228,
51,
1518,
563
],
"Triflyloxy Sonogashira coupling": [
31,
28,
17,
94,
13
],
"CO2H-Me deprotection": [
44348,
48540,
35741,
5697,
38698
],
"Grignard + acid chloride ketone synthesis": [
54,
4,
3,
11,
27
],
"Friedel-Crafts acylation": [
238,
517,
27,
203,
429
],
"Bromo Grignard reaction": [
1805,
3679,
4827,
2278,
6630
],
"Pinner reaction": [
26,
653,
1731,
1393,
1138
],
"Sulfanyl to sulfonyl": [
39,
55,
195,
86,
26
],
"Ester Schotten-Baumann": [
1519,
6224,
1584,
5881,
5635
],
"Weinreb ketone synthesis": [
2472,
1083,
177,
1881,
2196
],
"Isocyanate + amine urea coupling": [
4090,
12403,
2582,
9606,
11850
],
"Sulfonamide Schotten-Baumann": [
12601,
4558,
3003,
14935,
18965
],
"Mitsunobu sulfonamide reaction": [
81,
238,
103,
389,
284
],
"Iodo N-alkylation": [
7428,
5977,
2664,
6065,
5820
],
"Hydroxy to chloro": [
858,
2745,
1093,
2874,
2799
],
"Ketone Dess-Martin oxidation": [
2654,
292,
2495,
2600,
700
],
"Iodo Miyaura boration": [
273,
373,
125,
83,
236
],
"SNAr ether synthesis": [
24867,
17691,
41943,
36500,
14392
],
"Bromination": [
11216,
5313,
13809,
12588,
12713
],
"CO2H-Et deprotection": [
3665,
15010,
2103,
20673,
26290
],
"N-Cbz deprotection": [
548,
135,
432,
1161,
1470
],
"Sulfonic ester Schotten-Baumann": [
10311,
6967,
16358,
12964,
15035
],
"Fischer-Speier esterification": [
585,
1084,
571,
1010,
3051
],
"Bromo Buchwald-Hartwig amination": [
9197,
8830,
4304,
9577,
7019
],
"Darzens bromination": [
74,
51,
46,
28,
17
],
"Iodination": [
2087,
2021,
372,
3095,
192
],
"Methyl esterification": [
1796,
2504,
2621,
6916,
1040
],
"Iodo Sonogashira coupling": [
3152,
3126,
3834,
2059,
94
],
"Ketone to alcohol reduction": [
11145,
1876,
11169,
8797,
4371
],
"Iodo N-methylation": [
12592,
10501,
5573,
1827,
4808
],
"Aldehyde Dess-Martin oxidation": [
3561,
1295,
3716,
26,
2157
],
"Ketone reductive amination": [
8201,
2927,
8317,
1743,
10244
],
"Keto alpha-alkylation": [
2444,
4158,
4988,
1629,
1252
],
"Triflyloxy Miyaura boration": [
191,
390,
82,
276,
398
],
"Chlorination": [
4,
2655,
4002,
159,
916
],
"Chloro Miyaura boration": [
371,
314,
245,
59,
246
],
"Ester hydrolysis": [
1798,
1161,
161,
175,
1498
],
"O-TBDPS deprotection": [
995,
1671,
141,
2002,
1557
],
"Grignard ester substitution": [
136,
32,
121,
140,
42
],
"Bromo Suzuki coupling": [
8685,
17290,
19876,
13865,
6940
],
"Iodo Stille reaction": [
138,
176,
51,
182,
79
],
"Bromo Sonogashira coupling": [
3268,
3059,
3588,
4239,
3698
],
"O-Bn deprotection": [
495,
1015,
920,
262,
1384
],
"Chloro Sonogashira coupling": [
21,
235,
225,
7,
72
],
"Alcohol + amine condensation": [
1449,
1292,
120,
468,
138
],
"O-TBS deprotection": [
7417,
257,
7042,
2706,
580
],
"Mitsunobu aryl ether synthesis": [
8423,
3899,
4562,
10960,
7953
],
"Chloro Buchwald-Hartwig amination": [
3510,
2167,
7744,
3981,
7749
],
"Weinreb amide synthesis": [
3307,
1667,
779,
386,
397
],
"Iodo Grignard reaction": [
168,
110,
90,
108,
105
],
"Bromo Miyaura boration": [
7651,
887,
1612,
993,
6596
],
"Bromo Stille reaction": [
745,
347,
819,
111,
254
],
"Chloro Suzuki coupling": [
3139,
3116,
8786,
7350,
2296
],
"Carboxylic acid + amine condensation": [
110593,
48100,
73018,
121275,
65485
],
"Darzens chlorination": [
617,
3630,
4508,
802,
414
],
"Wohl-Ziegler bromination": [
333,
276,
7,
47,
121
],
"Esterification": [
1362,
3329,
3978,
3943,
1751
],
"Mitsunobu ester synthesis": [
410,
60,
168,
388,
2
],
"Bromo Grignard preparation": [
99,
67,
200,
116,
73
],
"O-TIPS deprotection": [
433,
569,
498,
158,
194
],
"N-Cbz protection": [
1215,
891,
3967,
239,
2372
],
"Bechamp reduction": [
8883,
998,
5138,
936,
821
],
"Bromo N-alkylation": [
38284,
31246,
32954,
60252,
55883
],
"Isocyanate + alcohol reaction": [
2175,
644,
232,
2080,
328
],
"Carboxylic ester + amine reaction": [
6089,
2245,
19498,
2226,
7707
],
"Mitsunobu imide reaction": [
826,
245,
1166,
504,
1185
],
"Carboxy to carbamoyl": [
4870,
325,
5073,
671,
3434
],
"Claisen-Schmidt condensation": [
2692,
2390,
2315,
2141,
1295
],
"Amide Schotten-Baumann": [
17089,
13386,
43891,
46936,
20590
],
"Carbamate Schotten-Baumann": [
3910,
4351,
6484,
2144,
11004
],
"Chloro Stille reaction": [
330,
153,
234,
161,
37
],
"Mesyloxy N-alkylation": [
76,
3754,
5088,
4612,
819
],
"Methoxy to hydroxy": [
600,
4404,
1746,
4144,
2172
],
"Knoevenagel condensation": [
271,
1911,
714,
1804,
140
],
"Ester to alcohol reduction": [
14405,
4002,
6054,
4669,
2584
],
"Wittig olefination": [
3589,
6830,
4450,
5763,
2478
],
"Steglich esterification": [
2505,
3305,
2678,
2166,
32
],
"Aldehyde reductive amination": [
21884,
26774,
18173,
9810,
30531
],
"Chloro N-alkylation": [
6788,
8800,
17332,
7564,
7014
],
"Chloro Grignard reaction": [
1133,
318,
557,
577,
1238
],
"Williamson ether synthesis": [
107,
367,
175,
104,
351
],
"Iodo Buchwald-Hartwig amination": [
540,
1035,
1000,
514,
104
],
"Iodo Suzuki coupling": [
756,
3469,
2266,
361,
29
],
"N-Boc protection": [
10929,
4286,
8583,
5294,
14478
],
"N-Boc deprotection": [
72309,
92493,
56057,
73519,
1267
]
}