@datagrok/sequence-translator 0.0.4 → 0.0.5

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Files changed (11) hide show
  1. package/.eslintrc.json +39 -0
  2. package/detectors.js +2 -12
  3. package/package.json +7 -3
  4. package/src/axolabsMap.ts +101 -99
  5. package/src/defineAxolabsPattern.ts +242 -207
  6. package/src/drawAxolabsPattern.ts +127 -92
  7. package/src/map.ts +530 -524
  8. package/src/package-test.ts +6 -7
  9. package/src/package.ts +430 -193
  10. package/src/save-sense-antisense.ts +36 -0
  11. package/src/tests/smiles-tests.ts +448 -7
package/src/map.ts CHANGED
@@ -1,534 +1,540 @@
1
1
  export const SYNTHESIZERS = {
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- RAW_NUCLEOTIDES: "Raw Nucleotides",
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- BIOSPRING: "BioSpring Codes",
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- GCRS: "Janssen GCRS Codes",
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- AXOLABS: "Axolabs Codes",
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- MERMADE_12: "Mermade 12"
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+ RAW_NUCLEOTIDES: 'Raw Nucleotides',
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+ BIOSPRING: 'BioSpring Codes',
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+ GCRS: 'Janssen GCRS Codes',
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+ AXOLABS: 'Axolabs Codes',
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+ MERMADE_12: 'Mermade 12',
7
7
  };
8
8
  export const TECHNOLOGIES = {
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- DNA: "DNA",
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- RNA: "RNA",
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- ASO_GAPMERS: "For ASO Gapmers",
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- SI_RNA: "For 2'-OMe and 2'-F modified siRNA"
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+ DNA: 'DNA',
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+ RNA: 'RNA',
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+ ASO_GAPMERS: 'For ASO Gapmers',
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+ SI_RNA: 'For 2\'-OMe and 2\'-F modified siRNA',
13
13
  };
14
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  // interface CODES {
15
15
  // }
16
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  export const MODIFICATIONS: {[index: string]: {left: string, right: string}} = {
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- "(invabasic)": {
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- left: "OC1CCOC1COP(=O)(S[H])O",
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- right: "OP(=O)(S[H])OCC1OCCC1O"
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+ '(invabasic)': {
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+ left: 'O[C@@H]1C[C@@H]O[C@H]1CO',
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+ right: 'O[C@@H]1C[C@@H]O[C@H]1CO',
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+ },
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+ '(GalNAc-2-JNJ)': {
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+ left: 'C(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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+ '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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+ '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)NC(=O)CCCC(=O)NCC(O)CO',
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+ right: 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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+ '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)'+
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+ '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)',
20
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  },
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- "(GalNAc-2-JNJ)": {
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- left: "C(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)NC(=O)CCCC(=O)NCC(O)CO",
23
- right: "OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)"
24
- }
25
29
  };
26
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  export const stadardPhosphateLinkSmiles = 'OP(=O)(O)O';
27
- export const map: {[synthesizer: string]: {[technology: string]: {[code: string]: {"name": string, "weight": number, "normalized": string, "SMILES": string}}}} = {
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- "Raw Nucleotides": {
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- "DNA": {
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- "A": {
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- "name": "Adenine",
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- "weight": 313.21,
33
- "normalized": "dA",
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- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O"
35
- },
36
- "T": {
37
- "name": "Tyrosine",
38
- "weight": 304.2,
39
- "normalized": "dT",
40
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O"
41
- },
42
- "G": {
43
- "name": "Guanine",
44
- "weight": 329.21,
45
- "normalized": "dG",
46
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O"
47
- },
48
- "C": {
49
- "name": "Cytosine",
50
- "weight": 289.18,
51
- "normalized": "dC",
52
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O"
53
- }
54
- },
55
- "RNA": {
56
- "A": {
57
- "name": "Adenine",
58
- "weight": 313.21,
59
- "normalized": "dA",
60
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O"
61
- },
62
- "U": {
63
- "name": "Uracil",
64
- "weight": 306.17,
65
- "normalized": "rU",
66
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](O)[C@@H]1O"
67
- },
68
- "G": {
69
- "name": "Guanine",
70
- "weight": 329.21,
71
- "normalized": "dG",
72
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O"
73
- },
74
- "C": {
75
- "name": "Cytosine",
76
- "weight": 289.18,
77
- "normalized": "dC",
78
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O"
79
- }
80
- }
81
- },
82
- "BioSpring Codes": {
83
- 'For ASO Gapmers': {
84
- "5": {
85
- "name": "2'MOE-5Me-rU",
86
- "weight": 378.27,
87
- "normalized": "rU",
88
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))[C@H](OCCOC)[C@@H]1O"
89
- },
90
- "6": {
91
- "name": "2'MOE-rA",
92
- "weight": 387.29,
93
- "normalized": "rA",
94
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OCCOC)[C@@H]1O"
95
- },
96
- "7": {
97
- "name": "2'MOE-5Me-rC",
98
- "weight": 377.29,
99
- "normalized": "rC",
100
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O"
101
- },
102
- "8": {
103
- "name": "2'MOE-rG",
104
- "weight": 403.28,
105
- "normalized": "rG",
106
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OCCOC)[C@@H]1O"
107
- },
108
- "9": {
109
- "name": "5-Methyl-dC",
110
- "weight": 303.21,
111
- "normalized": "dC",
112
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O"
113
- },
114
- "*": {
115
- "name": "ps linkage",
116
- "weight": 16.07,
117
- "normalized": "",
118
- "SMILES": "OP(=O)(S)O"
119
- },
120
- "A": {
121
- "name": "Adenine",
122
- "weight": 313.21,
123
- "normalized": "dA",
124
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O"
125
- },
126
- "C": {
127
- "name": "Cytosine",
128
- "weight": 289.18,
129
- "normalized": "dC",
130
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O"
131
- },
132
- "G": {
133
- "name": "Guanine",
134
- "weight": 329.21,
135
- "normalized": "dG",
136
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O"
137
- },
138
- "T": {
139
- "name": "Tyrosine",
140
- "weight": 304.2,
141
- "normalized": "dT",
142
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O"
143
- }
144
- },
145
- "For 2'-OMe and 2'-F modified siRNA": {
146
- "1": {
147
- "name": "2'-fluoro-U",
148
- "weight": 308.16,
149
- "normalized": "rU",
150
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O"
151
- },
152
- "2": {
153
- "name": "2'-fluoro-A",
154
- "weight": 331.2,
155
- "normalized": "rA",
156
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O"
157
- },
158
- "3": {
159
- "name": "2'-fluoro-C",
160
- "weight": 307.18,
161
- "normalized": "rC",
162
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O"
163
- },
164
- "4": {
165
- "name": "2'-fluoro-G",
166
- "weight": 347.19,
167
- "normalized": "rG",
168
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O"
169
- },
170
- "5": {
171
- "name": "2'OMe-rU",
172
- "weight": 320.2,
173
- "normalized": "rU",
174
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O"
175
- },
176
- "6": {
177
- "name": "2'OMe-rA",
178
- "weight": 343.24,
179
- "normalized": "rA",
180
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O"
181
- },
182
- "7": {
183
- "name": "2'OMe-rC",
184
- "weight": 319.21,
185
- "normalized": "rC",
186
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O"
187
- },
188
- "8": {
189
- "name": "2'OMe-rG",
190
- "weight": 359.24,
191
- "normalized": "rG",
192
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O"
193
- },
194
- "*": {
195
- "name": "ps linkage",
196
- "weight": 16.07,
197
- "normalized": "",
198
- "SMILES": "OP(=O)(S)O"
199
- }
200
- }
201
- },
202
- "Axolabs Codes": {
203
- "For 2'-OMe and 2'-F modified siRNA": {
204
- "Uf": {
205
- "name": "2'-fluoro-U",
206
- "weight": 308.16,
207
- "normalized": "rU",
208
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O"
209
- },
210
- "Af": {
211
- "name": "2'-fluoro-A",
212
- "weight": 331.2,
213
- "normalized": "rA",
214
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O"
215
- },
216
- "Cf": {
217
- "name": "2'-fluoro-C",
218
- "weight": 307.18,
219
- "normalized": "rC",
220
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O"
221
- },
222
- "Gf": {
223
- "name": "2'-fluoro-G",
224
- "weight": 347.19,
225
- "normalized": "rG",
226
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O"
227
- },
228
- "u": {
229
- "name": "2'OMe-rU",
230
- "weight": 320.2,
231
- "normalized": "rU",
232
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O"
233
- },
234
- "a": {
235
- "name": "2'OMe-rA",
236
- "weight": 343.24,
237
- "normalized": "rA",
238
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O"
239
- },
240
- "c": {
241
- "name": "2'OMe-rC",
242
- "weight": 319.21,
243
- "normalized": "rC",
244
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O"
245
- },
246
- "g": {
247
- "name": "2'OMe-rG",
248
- "weight": 359.,
249
- "normalized": "rG",
250
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O"
251
- },
252
- "s": {
253
- "name": "ps linkage",
254
- "weight": 16.07,
255
- "normalized": "",
256
- "SMILES": "OP(=O)(S)O"
257
- }
258
- }
259
- },
260
- "Janssen GCRS Codes": {
261
- "For ASO Gapmers": {
262
- "moeT": {
263
- "name": "2'MOE-5Me-rU",
264
- "weight": 378.27,
265
- "normalized": "rU",
266
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))[C@H](OCCOC)[C@@H]1O"
267
- },
268
- "moeA": {
269
- "name": "2'MOE-rA",
270
- "weight": 387.29,
271
- "normalized": "rA",
272
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OCCOC)[C@@H]1O"
273
- },
274
- "moe5mC": {
275
- "name": "2'MOE-5Me-rC",
276
- "weight": 377.29,
277
- "normalized": "rC",
278
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O"
279
- },
280
- "(5m)moeC": {
281
- "name": "2'MOE-5Me-rC",
282
- "weight": 377.29,
283
- "normalized": "rC",
284
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O"
285
- },
286
- "moeG": {
287
- "name": "2'MOE-rG",
288
- "weight": 403.28,
289
- "normalized": "rG",
290
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OCCOC)[C@@H]1O"
291
- },
292
- "5mC": {
293
- "name": "5-Methyl-dC",
294
- "weight": 303.28,
295
- "normalized": "dC",
296
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O"
297
- },
298
- "(5m)C": {
299
- "name": "5-Methyl-dC",
300
- "weight": 303.28,
301
- "normalized": "dC",
302
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O"
303
- },
304
- "ps": {
305
- "name": "ps linkage",
306
- "weight": 16.07,
307
- "normalized": "",
308
- "SMILES": "OP(=O)(S)O"
309
- },
310
- "A": {
311
- "name": "Adenine",
312
- "weight": 313.21,
313
- "normalized": "dA",
314
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O"
315
- },
316
- "dA": {
317
- "name": "Adenine",
318
- "weight": 313.21,
319
- "normalized": "dA",
320
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O"
321
- },
322
- "C": {
323
- "name": "Cytosine",
324
- "weight": 289.18,
325
- "normalized": "dC",
326
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O"
327
- },
328
- "dC": {
329
- "name": "Cytosine",
330
- "weight": 289.18,
331
- "normalized": "dC",
332
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O"
333
- },
334
- "G": {
335
- "name": "Guanine",
336
- "weight": 329.21,
337
- "normalized": "dG",
338
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O"
339
- },
340
- "dG": {
341
- "name": "Guanine",
342
- "weight": 329.21,
343
- "normalized": "dG",
344
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O"
345
- },
346
- "T": {
347
- "name": "Tyrosine",
348
- "weight": 304.2,
349
- "normalized": "dT",
350
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O"
351
- },
352
- "dT": {
353
- "name": "Tyrosine",
354
- "weight": 304.2,
355
- "normalized": "dT",
356
- "SMILES": "OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O"
357
- },
358
- "rA": {
359
- "name": "Adenine",
360
- "weight": 329.21,
361
- "normalized": "rA",
362
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1O"
363
- },
364
- "rC": {
365
- "name": "Cytosine",
366
- "weight": 305.18,
367
- "normalized": "rC",
368
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](O)[C@@H]1O"
369
- },
370
- "rG": {
371
- "name": "Guanine",
372
- "weight": 345.21,
373
- "normalized": "rG",
374
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](O)[C@@H]1O"
375
- },
376
- "rU": {
377
- "name": "Uracil",
378
- "weight": 306.17,
379
- "normalized": "rU",
380
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](O)[C@@H]1O"
381
- }
382
- },
383
- "For 2'-OMe and 2'-F modified siRNA": {
384
- "fU": {
385
- "name": "2'-fluoro-U",
386
- "weight": 308.16,
387
- "normalized": "rU",
388
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O"
389
- },
390
- "fA": {
391
- "name": "2'-fluoro-A",
392
- "weight": 331.2,
393
- "normalized": "rA",
394
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O"
395
- },
396
- "fC": {
397
- "name": "2'-fluoro-C",
398
- "weight": 307.18,
399
- "normalized": "rC",
400
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O"
401
- },
402
- "fG": {
403
- "name": "2'-fluoro-G",
404
- "weight": 347.19,
405
- "normalized": "rG",
406
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O"
407
- },
408
- "mU": {
409
- "name": "2'OMe-rU",
410
- "weight": 320.2,
411
- "normalized": "rU",
412
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O"
413
- },
414
- "mA": {
415
- "name": "2'OMe-rA",
416
- "weight": 343.24,
417
- "normalized": "rA",
418
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O"
419
- },
420
- "mC": {
421
- "name": "2'OMe-rC",
422
- "weight": 319.21,
423
- "normalized": "rC",
424
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O"
425
- },
426
- "mG": {
427
- "name": "2'OMe-rG",
428
- "weight": 359.24,
429
- "normalized": "rG",
430
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O"
431
- }
432
- }
433
- },
434
- "Mermade 12": {
435
- "For 2'-OMe and 2'-F modified siRNA": {
436
- "e": {
437
- "name": "2'OMe-rA-ps",
438
- "weight": 359.31,
439
- "normalized": "rA",
440
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)O"
441
- },
442
- "h": {
443
- "name": "2'OMe-rU-ps",
444
- "weight": 336.27,
445
- "normalized": "rU",
446
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)O"
447
- },
448
- "g": {
449
- "name": "2'OMe-rG-ps",
450
- "weight": 375.31,
451
- "normalized": "rG",
452
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)O"
453
- },
454
- "f": {
455
- "name": "2'OMe-rC-ps",
456
- "weight": 335.28,
457
- "normalized": "rC",
458
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)O"
459
- },
460
- "i": {
461
- "name": "2'-fluoro-A-ps",
462
- "weight": 347.27,
463
- "normalized": "rA",
464
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)O"
465
- },
466
- "l": {
467
- "name": "2'-fluoro-U-ps",
468
- "weight": 324.23,
469
- "normalized": "rU",
470
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(S)O"
471
- },
472
- "k": {
473
- "name": "2'-fluoro-G-ps",
474
- "weight": 363.26,
475
- "normalized": "rG",
476
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)O"
477
- },
478
- "j": {
479
- "name": "2'-fluoro-C-ps",
480
- "weight": 323.25,
481
- "normalized": "rC",
482
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(S)O"
483
- },
484
- "L": {
485
- "name": "2'-fluoro-U",
486
- "weight": 308.16,
487
- "normalized": "rU",
488
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O"
489
- },
490
- "I": {
491
- "name": "2'-fluoro-A",
492
- "weight": 331.2,
493
- "normalized": "rA",
494
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O"
495
- },
496
- "J": {
497
- "name": "2'-fluoro-C",
498
- "weight": 307.18,
499
- "normalized": "rC",
500
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O"
501
- },
502
- "K": {
503
- "name": "2'-fluoro-G",
504
- "weight": 347.19,
505
- "normalized": "rG",
506
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O"
507
- },
508
- "H": {
509
- "name": "2'OMe-rU",
510
- "weight": 320.2,
511
- "normalized": "rU",
512
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O"
513
- },
514
- "E": {
515
- "name": "2'OMe-rA",
516
- "weight": 343.24,
517
- "normalized": "rA",
518
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O"
519
- },
520
- "F": {
521
- "name": "2'OMe-rC",
522
- "weight": 319.21,
523
- "normalized": "rC",
524
- "SMILES": "OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O"
525
- },
526
- "G": {
527
- "name": "2'OMe-rG",
528
- "weight": 359.24,
529
- "normalized": "rG",
530
- "SMILES": "OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O"
531
- }
532
- }
533
- }
534
- };
31
+ export const map: {[synthesizer: string]:
32
+ {[technology: string]: {[code: string]:
33
+ {'name': string, 'weight': number, 'normalized': string, 'SMILES': string}}}} = {
34
+ 'Raw Nucleotides': {
35
+ 'DNA': {
36
+ 'A': {
37
+ 'name': 'Adenine',
38
+ 'weight': 313.21,
39
+ 'normalized': 'dA',
40
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O',
41
+ },
42
+ 'T': {
43
+ 'name': 'Tyrosine',
44
+ 'weight': 304.2,
45
+ 'normalized': 'dT',
46
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O',
47
+ },
48
+ 'G': {
49
+ 'name': 'Guanine',
50
+ 'weight': 329.21,
51
+ 'normalized': 'dG',
52
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O',
53
+ },
54
+ 'C': {
55
+ 'name': 'Cytosine',
56
+ 'weight': 289.18,
57
+ 'normalized': 'dC',
58
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O',
59
+ },
60
+ },
61
+ 'RNA': {
62
+ 'A': {
63
+ 'name': 'Adenine',
64
+ 'weight': 313.21,
65
+ 'normalized': 'dA',
66
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O',
67
+ },
68
+ 'U': {
69
+ 'name': 'Uracil',
70
+ 'weight': 306.17,
71
+ 'normalized': 'rU',
72
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](O)[C@@H]1O',
73
+ },
74
+ 'G': {
75
+ 'name': 'Guanine',
76
+ 'weight': 329.21,
77
+ 'normalized': 'dG',
78
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O',
79
+ },
80
+ 'C': {
81
+ 'name': 'Cytosine',
82
+ 'weight': 289.18,
83
+ 'normalized': 'dC',
84
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O',
85
+ },
86
+ },
87
+ },
88
+ 'BioSpring Codes': {
89
+ 'For ASO Gapmers': {
90
+ '5': {
91
+ 'name': '2\'MOE-5Me-rU',
92
+ 'weight': 378.27,
93
+ 'normalized': 'rU',
94
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))[C@H](OCCOC)[C@@H]1O',
95
+ },
96
+ '6': {
97
+ 'name': '2\'MOE-rA',
98
+ 'weight': 387.29,
99
+ 'normalized': 'rA',
100
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OCCOC)[C@@H]1O',
101
+ },
102
+ '7': {
103
+ 'name': '2\'MOE-5Me-rC',
104
+ 'weight': 377.29,
105
+ 'normalized': 'rC',
106
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O',
107
+ },
108
+ '8': {
109
+ 'name': '2\'MOE-rG',
110
+ 'weight': 403.28,
111
+ 'normalized': 'rG',
112
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OCCOC)[C@@H]1O',
113
+ },
114
+ '9': {
115
+ 'name': '5-Methyl-dC',
116
+ 'weight': 303.21,
117
+ 'normalized': 'dC',
118
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O',
119
+ },
120
+ '*': {
121
+ 'name': 'ps linkage',
122
+ 'weight': 16.07,
123
+ 'normalized': '',
124
+ 'SMILES': 'OP(=O)(S)O',
125
+ },
126
+ 'A': {
127
+ 'name': 'Adenine',
128
+ 'weight': 313.21,
129
+ 'normalized': 'dA',
130
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O',
131
+ },
132
+ 'C': {
133
+ 'name': 'Cytosine',
134
+ 'weight': 289.18,
135
+ 'normalized': 'dC',
136
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O',
137
+ },
138
+ 'G': {
139
+ 'name': 'Guanine',
140
+ 'weight': 329.21,
141
+ 'normalized': 'dG',
142
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O',
143
+ },
144
+ 'T': {
145
+ 'name': 'Tyrosine',
146
+ 'weight': 304.2,
147
+ 'normalized': 'dT',
148
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O',
149
+ },
150
+ },
151
+ 'For 2\'-OMe and 2\'-F modified siRNA': {
152
+ '1': {
153
+ 'name': '2\'-fluoro-U',
154
+ 'weight': 308.16,
155
+ 'normalized': 'rU',
156
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O',
157
+ },
158
+ '2': {
159
+ 'name': '2\'-fluoro-A',
160
+ 'weight': 331.2,
161
+ 'normalized': 'rA',
162
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O',
163
+ },
164
+ '3': {
165
+ 'name': '2\'-fluoro-C',
166
+ 'weight': 307.18,
167
+ 'normalized': 'rC',
168
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O',
169
+ },
170
+ '4': {
171
+ 'name': '2\'-fluoro-G',
172
+ 'weight': 347.19,
173
+ 'normalized': 'rG',
174
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O',
175
+ },
176
+ '5': {
177
+ 'name': '2\'OMe-rU',
178
+ 'weight': 320.2,
179
+ 'normalized': 'rU',
180
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O',
181
+ },
182
+ '6': {
183
+ 'name': '2\'OMe-rA',
184
+ 'weight': 343.24,
185
+ 'normalized': 'rA',
186
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O',
187
+ },
188
+ '7': {
189
+ 'name': '2\'OMe-rC',
190
+ 'weight': 319.21,
191
+ 'normalized': 'rC',
192
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O',
193
+ },
194
+ '8': {
195
+ 'name': '2\'OMe-rG',
196
+ 'weight': 359.24,
197
+ 'normalized': 'rG',
198
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O',
199
+ },
200
+ '*': {
201
+ 'name': 'ps linkage',
202
+ 'weight': 16.07,
203
+ 'normalized': '',
204
+ 'SMILES': 'OP(=O)(S)O',
205
+ },
206
+ },
207
+ },
208
+ 'Axolabs Codes': {
209
+ 'For 2\'-OMe and 2\'-F modified siRNA': {
210
+ 'Uf': {
211
+ 'name': '2\'-fluoro-U',
212
+ 'weight': 308.16,
213
+ 'normalized': 'rU',
214
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O',
215
+ },
216
+ 'Af': {
217
+ 'name': '2\'-fluoro-A',
218
+ 'weight': 331.2,
219
+ 'normalized': 'rA',
220
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O',
221
+ },
222
+ 'Cf': {
223
+ 'name': '2\'-fluoro-C',
224
+ 'weight': 307.18,
225
+ 'normalized': 'rC',
226
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O',
227
+ },
228
+ 'Gf': {
229
+ 'name': '2\'-fluoro-G',
230
+ 'weight': 347.19,
231
+ 'normalized': 'rG',
232
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O',
233
+ },
234
+ 'u': {
235
+ 'name': '2\'OMe-rU',
236
+ 'weight': 320.2,
237
+ 'normalized': 'rU',
238
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O',
239
+ },
240
+ 'a': {
241
+ 'name': '2\'OMe-rA',
242
+ 'weight': 343.24,
243
+ 'normalized': 'rA',
244
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O',
245
+ },
246
+ 'c': {
247
+ 'name': '2\'OMe-rC',
248
+ 'weight': 319.21,
249
+ 'normalized': 'rC',
250
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O',
251
+ },
252
+ 'g': {
253
+ 'name': '2\'OMe-rG',
254
+ 'weight': 359.,
255
+ 'normalized': 'rG',
256
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O',
257
+ },
258
+ 's': {
259
+ 'name': 'ps linkage',
260
+ 'weight': 16.07,
261
+ 'normalized': '',
262
+ 'SMILES': 'OP(=O)(S)O',
263
+ },
264
+ },
265
+ },
266
+ 'Janssen GCRS Codes': {
267
+ 'For ASO Gapmers': {
268
+ 'moeT': {
269
+ 'name': '2\'MOE-5Me-rU',
270
+ 'weight': 378.27,
271
+ 'normalized': 'rU',
272
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))[C@H](OCCOC)[C@@H]1O',
273
+ },
274
+ 'moeA': {
275
+ 'name': '2\'MOE-rA',
276
+ 'weight': 387.29,
277
+ 'normalized': 'rA',
278
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OCCOC)[C@@H]1O',
279
+ },
280
+ 'moe5mC': {
281
+ 'name': '2\'MOE-5Me-rC',
282
+ 'weight': 377.29,
283
+ 'normalized': 'rC',
284
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O',
285
+ },
286
+ '(5m)moeC': {
287
+ 'name': '2\'MOE-5Me-rC',
288
+ 'weight': 377.29,
289
+ 'normalized': 'rC',
290
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))[C@H](OCCOC)[C@@H]1O',
291
+ },
292
+ 'moeG': {
293
+ 'name': '2\'MOE-rG',
294
+ 'weight': 403.28,
295
+ 'normalized': 'rG',
296
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OCCOC)[C@@H]1O',
297
+ },
298
+ '5mC': {
299
+ 'name': '5-Methyl-dC',
300
+ 'weight': 303.28,
301
+ 'normalized': 'dC',
302
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O',
303
+ },
304
+ '(5m)C': {
305
+ 'name': '5-Methyl-dC',
306
+ 'weight': 303.28,
307
+ 'normalized': 'dC',
308
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(N)=NC2(=O))C[C@@H]1O',
309
+ },
310
+ 'ps': {
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+ 'name': 'ps linkage',
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+ 'weight': 16.07,
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+ 'normalized': '',
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+ 'SMILES': 'OP(=O)(S)O',
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+ },
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+ 'A': {
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+ 'weight': 313.21,
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+ 'normalized': 'dA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O',
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+ 'normalized': 'dA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)C[C@@H]1O',
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+ },
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+ 'normalized': 'dC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))C[C@@H]1O',
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+ },
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+ 'G': {
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+ 'weight': 329.21,
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+ 'normalized': 'dG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O',
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+ 'weight': 329.21,
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+ 'normalized': 'dG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)C)[C@@H]1O',
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+ },
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+ 'name': 'Tyrosine',
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+ 'weight': 304.2,
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+ 'normalized': 'dT',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O',
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+ },
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+ 'normalized': 'dT',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2(=O))C[C@@H]1O',
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1O',
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+ 'name': 'Cytosine',
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+ 'weight': 305.18,
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+ 'normalized': 'rC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](O)[C@@H]1O',
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+ },
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+ 'rG': {
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+ 'name': 'Guanine',
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+ 'weight': 345.21,
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+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](O)[C@@H]1O',
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+ 'name': 'Uracil',
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+ 'weight': 306.17,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](O)[C@@H]1O',
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+ },
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+ },
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+ 'For 2\'-OMe and 2\'-F modified siRNA': {
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+ 'fU': {
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+ 'name': '2\'-fluoro-U',
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+ 'weight': 308.16,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O',
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O',
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+ 'name': '2\'-fluoro-C',
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+ 'weight': 307.18,
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+ 'normalized': 'rC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O',
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+ },
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+ 'name': '2\'-fluoro-G',
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+ 'weight': 347.19,
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+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O',
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+ },
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+ 'name': '2\'OMe-rU',
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+ 'weight': 320.2,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O',
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+ },
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+ 'name': '2\'OMe-rA',
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+ 'weight': 343.24,
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O',
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+ },
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+ 'name': '2\'OMe-rC',
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+ 'weight': 319.21,
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+ 'normalized': 'rC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O',
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+ },
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+ 'name': '2\'OMe-rG',
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+ 'weight': 359.24,
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+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O',
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+ },
438
+ },
439
+ },
440
+ 'Mermade 12': {
441
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442
+ 'e': {
443
+ 'name': '2\'OMe-rA-ps',
444
+ 'weight': 359.31,
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)O',
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+ 'weight': 336.27,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'g': {
455
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+ 'weight': 375.31,
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+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'weight': 335.28,
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+ 'normalized': 'rC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'i': {
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+ 'name': '2\'-fluoro-A-ps',
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+ 'weight': 347.27,
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'l': {
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+ 'name': '2\'-fluoro-U-ps',
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+ 'weight': 324.23,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'k': {
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+ 'name': '2\'-fluoro-G-ps',
480
+ 'weight': 363.26,
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+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'j': {
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+ 'name': '2\'-fluoro-C-ps',
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+ 'weight': 323.25,
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+ 'normalized': 'rC',
488
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(S)O',
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+ },
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+ 'name': '2\'-fluoro-U',
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+ 'weight': 308.16,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O',
495
+ },
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+ 'I': {
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+ 'name': '2\'-fluoro-A',
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+ 'weight': 331.2,
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+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O',
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+ },
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+ 'J': {
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+ 'name': '2\'-fluoro-C',
504
+ 'weight': 307.18,
505
+ 'normalized': 'rC',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1O',
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+ },
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+ 'K': {
509
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510
+ 'weight': 347.19,
511
+ 'normalized': 'rG',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1O',
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+ },
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+ 'H': {
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+ 'weight': 320.2,
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+ 'normalized': 'rU',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O',
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+ },
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+ 'E': {
521
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522
+ 'weight': 343.24,
523
+ 'normalized': 'rA',
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+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O',
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+ },
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+ 'F': {
527
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528
+ 'weight': 319.21,
529
+ 'normalized': 'rC',
530
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O',
531
+ },
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+ 'G': {
533
+ 'name': '2\'OMe-rG',
534
+ 'weight': 359.24,
535
+ 'normalized': 'rG',
536
+ 'SMILES': 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O',
537
+ },
538
+ },
539
+ },
540
+ };