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3
119
4
127
144
150
6
140
159
85
87
95
96
102
103
109
113
122
282
121
124
128
130
137
299
136
138
141
143
147
152
154
324
156
157
160
165
344
164
166
170
351
170
173
352
171
175
180
183
374
181
184
185
196
375
194
80
83
85
88
91
95
87
93
221
84
103
223
96
100
232
98
113
243
102
114
246
109
118
256
108
124
257
115
117
258
116
130
266
121
135
272
128
132
275
125
136
277
134
138
286
133
147
289
143
151
300
141
306
307
148
152
308
146
160
312
149
163
315
153
164
316
156
161
322
157
168
325
162
166
329
167
180
338
163
339
340
169
181
341
171
177
342
163
343
175
179
349
182
184
363
185
190
365
189
194
369
81
87
203
82
204
205
83
206
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208
209
85
86
210
92
94
211
89
96
212
90
213
214
91
215
216
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99
219
220
97
102
222
224
225
226
98
105
106
227
101
228
229
230
231
104
109
233
107
234
235
108
111
112
236
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239
240
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242
110
115
244
245
117
120
250
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116
119
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123
127
128
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129
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129
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133
141
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137
138
276
140
278
136
139
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143
280
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145
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142
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149
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146
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152
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148
154
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302
153
303
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155
156
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157
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310
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158
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170
317
318
162
319
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167
165
166
321
171
323
169
174
326
327
328
172
175
330
173
331
176
332
333
178
334
335
336
337
187
188
185
186
345
346
347
348
183
184
350
182
189
353
354
191
355
356
357
358
192
359
193
360
361
362
194
195
364
366
367
368
196
370
196
371
197
372
373
198
199
200
376
201
377
202
378
202
379
380
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
1
1
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
2
2
1
1
2
2
1
1
2
1
1
2
2
2
1
1
2
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
1
2
1
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1
1
1
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2
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2
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1
2
1
1
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1
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1
1
1
1
2
1
1
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1
1
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1
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1
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1
1
1
1
1
1
1
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1
1
1
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1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
80
46
81
87
203
1
1
84
49
86
85
210
2
1
86
84
94
92
211
2
1
88
47
89
96
212
1
1
93
48
97
102
222
1
1
98
51
101
95
228
2
1
100
50
104
109
233
1
1
114
52
119
121
253
1
1
116
56
122
113
255
2
1
118
53
127
128
259
1
1
125
59
131
124
267
2
1
132
58
137
138
276
1
1
133
61
140
130
278
2
1
134
60
139
136
279
2
1
137
20
132
145
283
1
1
146
65
144
152
297
1
1
148
64
154
147
298
2
1
151
62
155
156
305
1
1
153
67
150
157
309
1
1
161
68
165
166
321
1
1
162
70
159
171
323
1
1
165
31
161
174
326
1
1
168
69
172
175
330
1
1
169
73
173
164
331
2
1
173
36
169
178
334
1
1
177
74
186
185
345
2
1
179
76
183
184
350
1
1
183
40
179
191
355
1
1
190
78
195
194
364
2
1
1
5
255
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
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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
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
9
3
4.5
3
8.1
6.2308
9.9
11
6.3
5.4
10.125
12.2143
9
7.0714
9.6429
14.1429
15.3
1.125
4.5
7.875
13.8
15.3529
16.2
15.3
5
5.625
9
15.3
0.6429
1.125
13.5
0.6
16.5
11.7692
13.1538
2.6471
11.7
1
0.8182
3.2143
0.8182
0.6923
13.2353
4.2
10.9286
9
8.1
10.125
7.6154
6.6
8.3571
6.75
10.0588
17
12.1765
6.3
16.7143
12.2727
14.7857
12.6
7
17.1
17.4
7.875
1.2857
17.1818
0.5294
17.1
0.9
17.5
0.9
9
0.6429
13.5
15
0.5
0.9
14.2941
12.2143
13
10.6364
11.7
8.1
11.7
9.9
9
8.1
5.7857
5.8235
9
7.0714
9.5
12.375
10.5
6.3
6.8824
12.375
7
14.7857
5.4
8.1
9
7.5
7.0714
11.7
13.5
9.9
13.5
8.3571
8.3571
6.8824
7.9412
3.5
13.5
9.6429
3.4615
10.0588
5.8235
13.5
11.1176
11.25
4.5
7.8
15.3
17.1
9
4.5
4.0909
7.8
2.7
16.0714
16.4118
4.0909
15
14.625
15.3529
13.9091
14.7857
13.8
4.5
17.4706
17.3571
16.875
4.5
10.125
2.25
2.7
5.625
17.4706
1.5882
15
3.8571
1.9286
4.5
13.9091
15.5455
0.9
13.5
6.5
1.125
15.3
10.9286
14.625
0.6
14.5385
15.9231
3.375
3
1.8
13.5
13
2.7
1.9286
14.5
0.6429
4.5
11.7
3.7059
2.0769
1
0.5294
2.4545
1.5
0.9
10.9286
12.2143
3.2143
4.5
11.1176
11.4
4.5
3.7059
4.7647
9
10.2
4.2
13.5
13.2353
14.2941
9
10.6364
3.375
12.2727
10.2705
10.1109
11.8618
12.2767
7.4933
8.0824
10.3846
11.5
7.9412
5.2034
5.8019
9.122
9.556
6.5703
6.6531
8.8801
9.4045
9.9
14.625
8.5
10.0039
10.8721
10.9961
11.7665
9.9
14.5809
15.371
14.9906
6.6
9.6429
7.4802
8.6077
7.5854
11.126
11.4652
12.274
12.9702
13.8222
14.0298
9
14.035
13.2244
11.5714
7.38
8.205
8.5024
6.2663
6.8118
7.4984
15.75
9.0675
5.5
7.3636
17.1
10.2
5.7273
14.1133
13.6816
11.7353
3.8872
4.4516
7.2471
4.8462
17.3571
8.5167
5.1195
3.9796
7.6203
16.875
15.5637
15.6327
5.625
15.5455
16.4118
6.3
15
14.1913
14.1866
11
12.375
13.2883
13.4643
16.0714
3.8814
4.2911
5.7273
17.9706
17.567
4.7888
5.102
9.8352
9.5767
10.4148
6.4286
6.3
3
17
17.9689
16.8521
1.0171
1.2221
17.1818
16.2
17.4
7.875
2.6471
3.9598
4.1948
3.375
13.5209
14.494
16.875
1.8
13.02
14.1156
5.8807
6.3244
17.3077
17.1
15
7.3636
2.7
15.5
3.8125
3.7891
17.3571
4.5
3.2143
2.1168
2.3789
4.7647
13.88
14.4881
15.12
3
3
9
1.5882
13.5
15
16.0714
13.5
3.2587
4.1355
4.1531
1.9286
2.5
12.5
2.4545
2.926
2.899
5.7857
11.6085
12.3469
12.8201
2.6037
3.8808
11.0183
11.695
2.7
11.4
12.6
4.1745
5.0278
4.8255
12.1765
3.1022
5.3812
9.6474
9.9345
5
5.7857
13.7341
14.8627
9.2253
10.8597
2.7878
0
-41.8
-2.35
-39.8
-22.35
-24.35
-22.15
-16.15
-34
-40.35
-10.35
-28.15
-46.35
-28.15
-28
-8.15
-34.35
-50.35
-21.8
-50
-40
-45.8
-40.15
-14.35
-15.8
-9.8
-16.35
-20.35
-36.35
-12.35
-26.15
-42.35
-26.35
-24.35
-24.15
-45.8
-31.8
-30.35
-18.35
-27.8
-48.35
-24.35
-38.35
-42
-44.35
-18.15
-34.35
-12.35
-24.15
-40.15
-27.8
-6.15
-46.15
-30.35
-38
-22
-7.8
-48
-36
-41.8
-16
-14.15
-39.8
-10
-8.35
-47.8
-38.35
-20.15
-32.35
-26.15
-14.35
-52.15
-44.35
-32
-51.8
-26.35
-20.35
-38.15
-44.15
-15.8
-17.8
-19.8
-20.35
-21.8
-20.15
-23.8
-14.35
-36.35
-38.15
-38.35
-36.15
-26.15
-10.15
-25.8
-32
-37.8
-12.15
-30
-28
-42.35
-32.35
-8
-26
-44.15
-13.8
-14
-34.15
-27.8
-43.8
-35.8
-45.8
-46
-26
-4.15
-36
-23.8
-38.15
-46.15
-2.15
-37.8
-5.8
-26.35
-39.8
-32.35
-34.15
-40
-44
-47.8
-41.8
-20.15
-36.35
-46
-17.8
-40.35
-9.8
-37.8
-48.35
-44
-42
-19.8
-38.35
-44.15
-12
-4.35
-50.35
-6.35
-14.15
-11.8
-46.35
-38.15
-16
-8.15
-36.15
-13.8
-18.35
-18.15
-34.35
-20
-25.8
-10.35
-22.35
-28.35
-49.8
-40.35
-23.8
-24
-12.15
-30.15
-42.15
-22
-29.8
-32.15
-44.15
-25.8
-28.35
-33.8
-33.8
-46
-24.15
-16.35
-46.35
-18.15
-26.15
-22.35
-36.35
-36.15
-35.8
-36
-45.8
-40.15
-28
-38
-38.35
-42
-42.35
-40
-43.8
-46.35
-46.15
-48.15
-47.8
-50.15
-18
-17.2993
-18.1294
-20.3986
-19.5721
-20.2217
-20.9699
-24
-26
-38
-38.1457
-38.7697
-38.958
-38.0753
-35.7848
-36.6078
-26.1671
-26.7627
-14.15
-11.8
-26.35
-26.1721
-26.2961
-25.4279
-12.0304
-32.15
-28.5853
-28.2049
-27.4147
-42.15
-44
-32.3686
-31.9939
-43.803
-13.5652
-14.374
-14.0348
-14.3222
-14.5298
-13.6778
-30.35
-27.4864
-28.3555
-8.35
-46.2638
-46.5612
-45.7362
-45.7294
-46.4161
-45.8706
-6
-36.2313
-26.15
-48.35
-32.15
-40.35
-48
-2.2418
-1.557
-37.745
-26.4453
-26.9682
-39.5192
-24
-36.15
-39.6114
-43.9729
-44.3373
-42.3935
-10
-35.9939
-36.7882
-49.8
-48.15
-38
-20
-42.35
-9.3568
-10.2386
-30.15
-50.15
-41.6496
-42.5214
-44.35
-19.7561
-20.3839
-18
-44.2408
-43.5665
-4.8988
-4.2013
-49.8017
-50.6398
-50.8983
-7.8
-14
-52.35
-16.35
-46.7191
-46.3051
-37.9085
-38.6505
-17.8
-42.15
-41.8
-12
-37.8
-13.4954
-14.3398
-10.15
-17.8664
-18.5561
-50
-40.15
-19.6074
-20.0752
-25.7679
-26.3947
-24.35
-22.15
-30
-18.35
-34.15
-26
-12.5895
-11.6884
-28.15
-31.8
-43.8
-31.9394
-32.6805
-46.35
-25.7881
-26.42
-25.8119
-16.15
-54.35
-54.15
-46.15
-34
-53.8
-28.35
-35.8
-46.4296
-46.4472
-45.5704
-28.15
-25.8
-26.35
-48.15
-18.5529
-17.7176
-28.35
-36.2826
-36.7558
-36.0174
-35.6916
-36.0348
-46.4121
-46.0264
-22.15
-42.15
-39.8
-28.5278
-28.3255
-27.4722
-46
-38.142
-38.4173
-42.0687
-42.9104
-29.8
-44.35
-46.7184
-46.3975
-48.7278
-48.3785
-50.3494
8
8
5
5
6
5
6
5
5
8
8
8
8
5
5
8
5
8
8
6
8
5
6
6
5
6
5
6
6
5
6
5
5
6
5
8
8
5
6
6
8
8
5
8
8
8
8
8
8
8
8
55
55
80
84
86
88
93
98
100
107
107
110
110
114
116
117
118
120
123
125
126
132
133
134
137
146
148
151
153
161
162
165
168
169
173
176
176
177
179
183
187
188
190
192
193
197
197
198
199
200
201
115
117
203
210
94
212
97
101
104
110
115
117
120
253
122
123
259
126
129
131
129
276
278
139
20
297
154
155
309
321
323
31
172
331
36
187
188
186
350
40
192
193
195
196
196
198
199
200
201
202
202
0
Compound
Canonicalized
5
2010.09.21
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6810
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
46
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
40
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C580003060C000000000005801F400001E04100800000D3CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C123H178N34O39S6/c1-12-57(6)94-122(196)157-36-20-27-84(157)114(188)152-92(55(2)3)116(190)145-77-49-197-198-50-78-109(183)142-76(48-159)107(181)144-80-52-200-199-51-79(147-120(194)98(62(11)163)154-104(178)70(32-33-91(171)172)135-88(168)44-132-102(77)176)108(182)134-58(7)99(173)138-71(37-63-21-14-13-15-22-63)100(174)130-46-90(170)150-96(60(9)161)118(192)148-81(110(184)139-72(38-64-28-30-66(164)31-29-64)105(179)153-95(59(8)160)115(189)133-42-86(166)129-43-87(167)136-78)53-201-202-54-82(112(186)155-97(61(10)162)119(193)137-69(25-18-34-127-123(125)126)103(177)140-73(40-85(124)165)101(175)131-45-89(169)149-94)146-117(191)93(56(4)5)151-113(187)83-26-19-35-156(83)121(195)74(141-106(180)75(47-158)143-111(80)185)39-65-41-128-68-24-17-16-23-67(65)68/h13-17,21-24,28-31,41,55-62,69-84,92-98,128,158-164H,12,18-20,25-27,32-40,42-54H2,1-11H3,(H2,124,165)(H,129,166)(H,130,174)(H,131,175)(H,132,176)(H,133,189)(H,134,182)(H,135,168)(H,136,167)(H,137,193)(H,138,173)(H,139,184)(H,140,177)(H,141,180)(H,142,183)(H,143,185)(H,144,181)(H,145,190)(H,146,191)(H,147,194)(H,148,192)(H,149,169)(H,150,170)(H,151,187)(H,152,188)(H,153,179)(H,154,178)(H,155,186)(H,171,172)(H4,125,126,127)/t57-,58-,59+,60+,61+,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-,94-,95-,96-,97-,98-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
CEZAAOPVMVLVHU-JOAMZXBTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2948.134823
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C123H178N34O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2949.32382
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N4)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC1=CC=CC=C1)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)C(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N4)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC1=CC=CC=C1)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)[C@@H](C)O)CO)C(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1280
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2947.131468
202
29
29
0
0
0
0
0
1
1000