forked from tbwxmu/2019-nCov
-
Notifications
You must be signed in to change notification settings - Fork 0
/
BRICS_fragment.smi_MW.dat.csv
We can make this file beautiful and searchable if this error is corrected: It looks like row 316 should actually have 3 columns, instead of 2 in line 315.
316 lines (316 loc) · 13.4 KB
/
BRICS_fragment.smi_MW.dat.csv
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
[('[1*]C(=O)[C@H](CC(C)C)C(=O)[C@@H](N[5*])[C@@H](C)O', 199.120843404,
('[5*]N[C@@H](C[8*])C(=O)NN(CCC(N)=O)C([6*])=O', 199.083115212,
('[8*]CS(=O)C1=[SH]c2ncccc2N1', 198.999979844,
('[5*]N[C@@H](CCC(=O)O)C(=O)C(F)(F)F', 198.037802744,
('[5*]N[C@@H](CCC(N)=O)C(=O)C(F)(F)F', 197.053787156,
('[16*]c1c(O)c(Cl)cc(Cl)c1Cl', 194.917122724,
('[3*]Oc1nc2ccccc2c2ccccc12', 194.060588876,
('[14*]c1oc2cc(O)cc(O)c2c(=O)c1O', 193.01369826,
('[3*]Oc1c([14*])oc2cc(O)cc(O)c2c1=O', 192.005873228,
('[3*]Oc1cc(O)c2c(=O)c(O)c([14*])oc2c1', 192.005873228,
('[3*]Oc1oc([14*])nc1C=Nc1ccccc1[16*]', 185.0351024,
('[8*]CN1C(=O)C(=O)c2cc(C#N)ccc21', 185.0351024,
('[1*]C(=O)/C=C/c1ccc(Cl)cc1F', 183.00129568,
('[1*]C(=O)CC[C@H](N[5*])C(=O)C(F)(F)F', 181.035063092,
('[14*]c1nc2ccccc2c2ccccc12', 178.065674256,
('[8*]CN1C(=O)C(=O)c2cc(F)ccc21', 178.03043162,
('[1*]C(=O)c1cc2cc(Cl)ccc2[nH]1', 178.00596646,
('[14*]c1cc(=O)c2c(O)cc(O)cc2o1', 177.01878364,
('[1*]C(=O)/C=C/c1ccc([N+](=O)[O-])cc1', 176.034768052,
('[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', 176.010958608,
('[14*]c1oc2cc([16*])cc(O)c2c(=O)c1O', 176.010958608,
('[1*]C(=O)/C=C/c1ccc2c(c1)OCO2', 175.039519084,
('[11*]Sc1nnc([14*])n1-c1ccccc1', 175.02041816,
('[1*]C(=O)[C@H](CO)C(=O)[C@@H](N[5*])[C@@H](C)O', 173.068807832,
('[3*]Oc1cncc(Br)c1', 171.939800816,
('[5*]Nc1ccc([N+](=O)[O-])cc1Cl', 170.996130048,
('[1*]C(=O)[C@H](C[8*])C[C@H](O)[C@@H](N[5*])C(C)C', 170.118103752,
('[5*]N([5*])S(=O)(=O)c1ccc(N)cc1', 170.014998432,
('[1*]C(=O)[C@H](C[8*])CC(=O)[C@@H](N[5*])C(C)C', 168.102453688,
('[5*]N([5*])c1ccc(-c2ccccc2)cc1', 167.073499288,
('[4*]C[C@@H]1C[C@H]2CCCC[C@@H]2[C@@H](C[4*])O1', 166.135765196,
('[16*]c1cc(B(O)O)cc([N+](=O)[O-])c1', 166.03116304,
('[3*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O', 163.060648452,
('[1*]C(=O)c1cc2cc(F)ccc2[nH]1', 162.035517,
('[9*]n1[nH]c(=O)c2ccccc2c1=O', 161.0351024,
('[8*]Cn1cc2c(c1)C(=O)C=CC2=O', 160.039853432,
('[1*]C(=O)c1cc2c(O)cccc2[nH]1', 160.039853432,
('[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', 160.016043988,
('[5*]Nc1cc(Cl)cc(Cl)c1', 159.972079488,
('[3*]Oc1ccc([16*])c(Cl)c1Cl', 159.948270044,
('[1*]C(=O)c1cc2c(O[3*])cccc2[nH]1', 159.0320284,
('[16*]c1ccc2c(ccn2C(C)=O)c1', 158.060588876,
('[1*]C(=O)C(Cl)=C(Cl)Cl', 156.90147266,
('[1*]C(=O)c1ccc2ccccc2n1', 156.044938812,
('[3*]Oc1cc([14*])nc2c(C)c([16*])ccc12', 156.044938812,
('[5*]NS(=O)(=O)c1ccc([16*])cn1', 155.999348368,
('[16*]c1cncc(Br)c1', 155.944886196,
('[16*]c1ccc(Br)cc1', 154.949637228,
('[5*]N[C@@H](C[8*])C(=O)c1nccs1', 154.020083812,
('[8*][C@@H](CC)C1=C(O)OC([13*])([13*])CC1=O', 153.055169148,
('[5*]N[C@@H](C[8*])C(=O)c1ncc([14*])s1', 153.01225878,
('[4*]C[C@H]1O[C@H]([13*])C[C@H]2CCCC[C@@H]21', 152.120115132,
('[4*]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1[5*]', 151.136099544,
('[11*]Sc1nc([14*])c(C#N)c(=O)[nH]1', 150.984032652,
('[5*]N[C@H]1c2ccccc2C[C@H]1O', 148.07623894,
('[13*][C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O', 147.065733832,
('[9*]n1cc2c(c1)C(=O)C=CC2=O', 146.024203368,
('[1*]C(=O)CC[C@H](N[5*])C(=O)CF', 145.053906716,
('[1*]C(=O)c1nc2ccccc2[nH]1', 145.04018778,
('[16*]c1ccc(Cl)cc1Cl', 144.961180456,
('[1*]C(=O)c1ccc(Cl)s1', 144.951488364,
('[5*]N[C@@H](C[8*])[C@@H](O)[C@H](O)[C@H](C[8*])N[5*]', 144.089877624,
('[4*]Cc1nc2cc([16*])ccc2n1C', 144.068748256,
('[5*]NC(C(=O)C(C)=O)[C@@H](C)O', 144.06606818,
('[1*]C(=O)c1cc2ccccc2[nH]1', 144.044938812,
('[8*]C(F)(F)C(=O)c1ccc([14*])o1', 144.002285744,
('[16*]c1ccc([16*])c(Cl)c1Cl', 143.953355424,
('[5*]N[C@H](C=O)CCCC(N)=O', 143.082052592,
('[1*]C(=O)c1cc2c([16*])cccc2[nH]1', 143.03711378,
('[1*]C(=O)c1cc2cc([16*])ccc2[nH]1', 143.03711378,
('[5*]Nc1onc(C)c1[N+](=O)[O-]', 142.025265988,
('[14*]c1sc(SC)c([16*])c1C', 141.991092192,
('[12*]S(=O)(=O)c1ccc([16*])cn1', 140.988449336,
('[14*]c1cc([16*])c2ccc([16*])c(C)c2n1', 140.050024192,
('[5*]NC(C[8*])C(=O)C(F)(F)F', 139.024498408,
('[5*]N[C@@H](C[8*])C(=O)C(F)(F)F', 139.024498408,
('[5*]N1C[C@H]2CCCC[C@@H]2C[C@H]1[13*]', 137.12044948,
('[5*]N1CC2CCCCC2C[C@H]1[13*]', 137.12044948,
('[5*]N1C[C@H]2CCCC[C@H]2C[C@H]1[13*]', 137.12044948,
('[5*]N1CC2CCCCC2CC1[13*]', 137.12044948,
('[4*]Cc1ccc([N+](=O)[O-])cc1', 136.039853432,
('[8*]Cc1ccc2c(c1)OCO2', 135.044604464,
('[5*]Nc1ccc(C(=N)N)cc1', 134.071822256,
('[3*]On1nnc2ccccc21', 134.035436748,
('[5*]NS(=O)(=O)C1(C)CC1', 134.027574496,
('[1*]C(=O)/C(=C/c1ccc([14*])o1)N[5*]', 134.024203368,
('[14*]c1cc2ccccc2s1', 133.01119616,
('[1*]C(=O)/C=C/c1ccccc1', 131.049689844,
('[5*]Nc1nc2ccccc2n1[9*]', 131.04834716,
('[8*]Cn1ccc2nc([14*])nc-2c1', 131.04834716,
('[16*]c1cc(F)c(F)cc1F', 131.010859724,
('[16*]c1c(F)cc(F)cc1F', 131.010859724,
('[5*]N[C@@H](CC(C)C)B(O)O', 130.103934056,
('[1*]C(=O)/C=C/c1ccc([16*])cc1', 130.041864812,
('[3*]O[C@H]1CO[C@H]2OCC[C@@H]12', 129.055169148,
('[1*]C(=O)C(CCC(=O)O)N[5*]', 129.042593084,
('[1*]C(=O)/C=C/c1ccc([16*])cc1[16*]', 129.03403978,
('[1*]C(=O)/C=C/c1ccc([16*])c([16*])c1', 129.03403978,
('[16*]c1ccc(F)cc1Cl', 128.990730996,
('[1*]C(=O)c1ccc(Cl)o1', 128.974331984,
('[1*]C(=O)[C@H](CCCCN)N[5*]', 128.094963004,
('[5*]N[C@@H](C[8*])C[C@H](O)[C@H](C[8*])N[5*]', 128.094963004,
('[3*]Oc1cncc(Cl)c1', 127.990316396,
('[1*]C(=O)C(=O)[C@H](CCC)N[5*]', 127.063328528,
('[16*]c1cccc2ccccc12', 127.054775224,
('[1*]C(=O)CC[C@H](N[5*])C(=O)C[8*]', 126.055503496,
('[8*]C(F)C(=O)c1ccc([14*])o1', 126.011707556,
('[5*]Nc1ccc(Cl)cc1', 126.01105184,
('[5*]Nc1ccccc1Cl', 126.01105184,
('[16*]c1cc(O)c(O)c(O)c1', 125.02386902,
('[4*]Cc1cccc(Cl)c1', 125.015802872,
('[4*]Cc1ccc(Cl)cc1', 125.015802872,
('[5*]N1CCn2c([14*])nnc2C1', 122.05924619199999,
('[16*]c1ccc([N+](=O)[O-])cc1', 122.024203368,
('[16*]c1cccc([N+](=O)[O-])c1', 122.024203368,
('[16*]c1ccccc1[N+](=O)[O-]', 122.024203368,
('[3*]Oc1c(C)cccc1C', 121.065339908,
('[1*]C(=O)c1cnc(C)cn1', 121.04018778,
('[16*]c1ccc2c(c1)OCO2', 121.0289544,
('[5*]NS(=O)(=O)C1CC1', 120.011924432,
('[9*]n1nnc2ccccc21', 118.04052212799999,
('[16*]c1ccc2[nH]cnc2c1', 117.04527316,
('[9*]n1ccc2nc([14*])nc-2c1', 117.03269709599999,
('[16*]c1c[nH]c2ccccc12', 116.050024192,
('[16*]c1ccc2[nH]ccc2c1', 116.050024192,
('[16*]c1ccc2cc[nH]c2c1', 116.050024192,
('[16*]c1cccc2cc[nH]c12', 116.050024192,
('[16*]c1cccc2[nH]ccc12', 116.050024192,
('[4*]Cc1cccc(C#N)c1', 116.050024192,
('[6*]C(=O)/C=C(\\O)C(=O)O', 115.00313357600001,
('[1*]C(=O)[C@H](CC(N)=O)N[5*]', 114.042927432,
('[5*]NC(C[8*])C(=O)C(N)=O', 114.042927432,
('[1*]C(=O)[C@H](CC(C)C)N[5*]', 113.084063972,
('[1*]C(=O)[C@@H](CC(C)C)N[5*]', 113.084063972,
('[1*]C(=O)[C@@H](N[5*])[C@H](C)CC', 113.084063972,
('[1*]C(=O)[C@H](CCCC)N[5*]', 113.084063972,
('[1*]C(=O)[C@@H]([4*])CCCCN', 113.084063972,
('[1*]C(=O)[C@@H](N[5*])C(C)(C)C', 113.084063972,
('[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', 113.060254528,
('[1*]C(=O)CC[C@@H](C=O)N[5*]', 113.047678464,
('[4*]Cc1oc(=O)oc1C', 113.02386902,
('[4*]Cc1csc(N)n1', 113.01734416,
('[8*]CC1C(=O)OC[C@@H]1C[8*]', 112.052429496,
('[16*]c1ccc(Cl)cc1', 111.000152808,
('[16*]c1ccccc1Cl', 111.000152808,
('[16*]c1cccc(Cl)c1', 111.000152808,
('[1*]C(=O)c1cccs1', 110.990460716,
('[1*]C(=O)c1cc(C)on1', 110.024203368,
('[11*]Sc1nccc([14*])n1', 109.993869064,
('[16*]c1ccc(Cl)cc1[16*]', 109.992327776,
('[1*]C(=O)c1ccc([14*])s1', 109.982635684,
('[5*]N1C[C@@H]2CCC[C@@H]2[C@H]1[13*]', 109.08914935199999,
('[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', 109.08914935199999,
('[3*]Oc1ccc(O)cc1', 109.0289544,
('[16*]c1ccc(O)c(O)c1', 109.0289544,
('[11*]Sc1ccccc1', 109.01119616,
('[8*]CC(=O)c1ccc([14*])o1', 108.021129368,
('[3*]Oc1ccc(O[3*])cc1', 108.021129368,
('[16*]c1cccc(O)c1C', 107.049689844,
('[1*]C(=O)c1cnccn1', 107.024537716,
('[5*]Nc1ccc(N[5*])cc1', 106.053098192,
('[3*]Oc1ccc([16*])c(C)c1', 106.041864812,
('[16*]c1c(C)cccc1C', 105.070425288,
('[5*]Nc1ccc(N([5*])[5*])cc1', 105.04527316,
('[3*]OC(C)(C)C(N)=O', 102.055503496,
('[16*]c1cccc(C#N)c1', 102.034374128,
('[1*]C(=O)[C@@H](N[5*])[C@H](C)O', 101.047678464,
('[1*]C(=O)[C@@H](N[5*])[C@@H](C)O', 101.047678464,
('[5*]N[C@@H](CC[8*])C(=O)O', 101.047678464,
('[1*]C(=O)[C@@H](N[5*])[C@H](C)O[3*]', 100.039853432,
('[1*]C(=O)[C@@H](N[5*])[C@@H](C)O[3*]', 100.039853432,
('[1*]C(=O)C[C@H](O)C([1*])=O', 100.016043988,
('[1*]C(=O)[C@@H](N[5*])C(C)C', 99.068413908,
('[10*]N1CCCNC1=O', 99.055837844,
('[1*]C(=O)C(=O)[C@H](C)N[5*]', 99.0320284,
('[5*]N1CCC(C)CC1', 98.09697438399999,
('[5*]NC1CCCCC1', 98.09697438399999,
('[1*]C(=O)CC[C@H](C[8*])N[5*]', 98.060588876,
('[8*]CC1C(=O)OC[C@@H]1[15*]', 98.036779432,
('[8*]C[C@H]1COC(=O)C1[15*]', 98.036779432,
('[1*]C(=O)C(=O)[C@H](C[8*])N[5*]', 98.024203368,
('[14*]c1nc(C)cs1', 98.006445128,
('[14*]c1csc(C)n1', 98.006445128,
('[4*]Cc1csc([14*])n1', 96.998620096,
('[3*]OP(=O)(O)O', 96.96907017400001,
('[1*]C(=O)/C=C/[C@H](C[8*])N[5*]', 96.044938812,
('[16*]c1c(C)noc1C', 96.044938812,
('[1*]C(=O)[C@H](CC#C)N[5*]', 95.03711378,
('[16*]c1ccc(F)cc1', 95.029703348,
('[16*]c1ccccc1F', 95.029703348,
('[1*]C(=O)c1ccco1', 95.013304336,
('[4*]Cc1ccn(C)c1', 94.065674256,
('[3*]Oc1cccnc1', 94.029288748,
('[14*]c1cc([16*])cc(=O)o1', 94.005479304,
('[1*]C(=O)c1ccc([14*])o1', 94.005479304,
('[3*]Oc1ccccc1', 93.03403978,
('[16*]c1ccc(O)cc1', 93.03403978,
('[16*]c1ccccc1N', 92.050024192,
('[5*]Nc1ccccc1', 92.050024192,
('[4*]Cc1cccnc1', 92.050024192,
('[5*]N([5*])c1ccccn1', 92.037448128,
('[8*]Cc1ccc([14*])nn1', 92.037448128,
('[3*]Oc1cccc([16*])c1', 92.026214748,
('[3*]Oc1ccc([16*])cc1', 92.026214748,
('[3*]Oc1ccccc1[16*]', 92.026214748,
('[4*]Cc1ccccc1', 91.054775224,
('[8*]Cc1ccccc1', 91.054775224,
('[16*]c1ccc(C)cc1', 91.054775224,
('[5*]Nc1ccc([16*])cc1', 91.04219916,
('[5*]Nc1cccc([16*])c1', 91.04219916,
('[5*]Nc1ccccc1[16*]', 91.04219916,
('[16*]c1ccc([16*])c(C)c1', 90.046950192,
('[5*]N([5*])c1ccc([16*])cc1', 90.034374128,
('[3*]O[C@H]1CCOC1', 87.044604464,
('[1*]C(=O)[C@H](CO)N[5*]', 87.0320284,
('[5*]NC(C)(C)CC', 86.09697438399999,
('[5*]N1CCOCC1', 86.060588876,
('[4*]C[C@@H](O)[C@H](C[8*])N[5*]', 86.060588876,
('[4*]C[C@H](N[5*])[C@H](O)C[4*]', 86.060588876,
('[4*]CC(O)C(C[4*])N[5*]', 86.060588876,
('[4*][C@@H](CC[8*])C(=O)O', 86.036779432,
('[1*]C(=O)[C@@H](CO[3*])N[5*]', 86.024203368,
('[1*]C(=O)CC(C)C', 85.065339908,
('[1*]C(=O)C[C@H](N)C[8*]', 85.052763844,
('[5*]NC1CCCC1', 84.08132432,
('[5*]N1CCN([5*])CC1', 84.06874825599999,
('[1*]C(=O)[C@@H]([8*])C(C)C', 84.057514876,
('[15*][C@@H]1CCNC1=O', 84.044938812,
('[1*]C(=O)[C@@H](N[5*])[C@@H]([4*])C', 84.044938812,
('[1*]C(=O)[C@@H](N[5*])[C@H]([4*])C', 84.044938812,
('[5*]N[C@@H](C[8*])C(=O)C[8*]', 84.044938812,
('[1*]C(=O)[C@H](CC[4*])N[5*]', 84.044938812,
('[15*]C1C(=O)OC[C@@H]1[15*]', 84.021129368,
('[14*]c1cncs1', 83.990795064,
('[15*]C1CCCCC1', 83.086075352,
('[5*]N1CCN([5*])[C@H]([13*])C1', 83.06092322399999,
('[6*]C(=O)C(=C)CC', 83.049689844,
('[14*]c1csc([14*])n1', 82.982970032,
('[14*]c1ccc([14*])s1', 81.987721064,
('[5*]N[C@]1([15*])C[C@H]1C=C', 81.057849224,
('[16*]c1ccn(C)c1', 80.050024192,
('[14*]c1cc([14*])n(C)n1', 80.037448128,
('[16*]c1cccnc1', 78.034374128,
('[14*]c1ccccn1', 78.034374128,
('[14*]c1ccc([14*])nn1', 78.021798064,
('[16*]c1ccccc1', 77.03912516,
('[16*]c1ccc([16*])cc1', 76.031300128,
('[16*]c1cccc([16*])c1', 76.031300128,
('[16*]c1ccccc1[16*]', 76.031300128,
('[16*]c1ccc([16*])c([16*])c1', 75.023475096,
('[3*]OC(C)(C)C', 73.065339908,
('[3*]OCC(C)C', 73.065339908,
('[4*]CCC(=O)O', 73.0289544,
('[3*]OCC(=O)N[5*]', 73.016378336,
('[5*]NC(C)(C)C', 72.08132432,
('[1*]C(=O)C(C)C', 71.049689844,
('[1*]C(=O)[C@H](C)N[5*]', 71.03711378,
('[5*]N[C@H](C=O)C[8*]', 71.03711378,
('[1*]C(=O)C(C)N[5*]', 71.03711378,
('[1*]C(=O)[C@H](C[8*])N[5*]', 70.029288748,
('[15*]C1CCCC1', 69.070425288,
('[5*]N1CCC[C@H]1[13*]', 69.057849224,
('[4*]C[C@@H]([4*])[C@H](C[8*])N[5*]', 69.057849224,
('[8*]C(F)(F)F', 68.99520966,
('[14*]c1c[nH]cn1', 67.029623096,
('[14*]c1ccco1', 67.018389716,
('[9*]n1cc([14*])nn1', 67.017047032,
('[14*]c1cc([14*])on1', 67.005813652,
('[3*]OC(C)C', 59.049689844,
('[1*]C(=O)CO[3*]', 58.005479304000005,
('[8*]CCCC', 57.070425287999996,
('[4*]CCCC', 57.070425287999996,
('[4*]C(C)(C)C', 57.070425287999996,
('[4*]CC(C)C', 57.070425287999996,
('[8*]C(C)(C)C', 57.070425287999996,
('[8*][C@@H](C)CC', 57.070425287999996,
('[4*]CCCN[5*]', 57.057849223999995,
('[1*]C(=O)CC', 57.03403978,
('[1*]C(=O)CN[5*]', 57.021463716,
('[4*]CC(=O)N[5*]', 57.021463716,
('[5*]NC1CC1', 56.050024191999995,
('[4*][C@H](C=O)C[8*]', 56.026214748,
('[1*]C(=O)CC[8*]', 56.026214748,
('[1*]C(=O)[C@H]([8*])N[5*]', 56.013638684,
('[15*]C1CCC1', 55.054775224,
('[5*]N[C@]1([15*])C[C@H]1[15*]', 54.034374127999996,
('[8*]C(F)F', 51.004631472,
('[11*]SC', 46.995546096,
('[3*]OCC', 45.03403978,
('[6*]C(=O)O', 44.997654272,
('[5*]N(C)C', 44.050024191999995,
('[8*]CCC', 43.054775224,
('[4*]C(C)C', 43.054775224,
('[8*]C(C)C', 43.054775224,
('[1*]C(C)=O', 43.018389716,
('[1*]C(=O)N[5*]', 43.005813652,
('[8*]CCC[8*]', 42.046950192,
('[1*]C(=O)C[4*]', 42.010564684,
('[13*][C@@H]1O[C@H]1[13*]', 42.010564684,
('[1*]C(=O)C[8*]', 42.010564684,
('[15*]C1CC1', 41.03912516,
('[13*][C@@H]1N[C@H]1[13*]', 41.026549096,
('[1*]C(=O)C([4*])[8*]', 41.002739652,
('[1*]C(=O)[C@H]([4*])[8*]', 41.002739652,
('[3*]O[Na]', 38.9846839,
('[3*]OC', 31.018389715999998,
('[3*]OC[8*]', 30.010564684,
('[8*]CC', 29.039125159999998,
('[4*]CC', 29.039125159999998,
('[5*][N]C', 29.026549095999997,
('[5*]NC[8*]', 29.026549095999997,
('[5*]N([5*])C', 29.026549095999997,
('[4*]CC[8*]', 28.031300127999998,
('[8*]CC[8*]', 28.031300127999998,
('[1*]C([6*])=O', 27.99491462,
('[1*]C([1*])=O', 27.99491462)]