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456
36.9524
35.3344
28.2789
26.9407
42.4503
41.13
21.021
19.6827
48.8391
47.9491
13.7631
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54.407
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38.7222
23.952
46.3133
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10.6357
52.5562
51.7581
2
2.7186
4.3781
3.2025
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6.0027
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1.2092
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6.2289
7.0269
7.1424
7.9405
5.6327
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4.7842
5.5822
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7.0132
6.7899
2.4259
3.224
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-0.9261
-1.9474
-10.9294
-11.1527
10.0005
9.2819
0.0677
0.8657
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
103
103
104
104
105
105
106
106
107
107
108
108
109
109
110
110
111
111
112
112
113
113
114
114
115
115
116
116
117
117
118
118
119
119
120
120
121
121
122
122
123
123
124
124
125
125
126
126
127
127
128
128
129
129
130
130
142
142
145
145
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
173
177
178
179
180
181
182
183
184
185
186
187
190
191
192
193
195
196
197
208
213
214
216
217
218
219
220
221
222
223
224
225
226
227
238
239
240
245
247
249
250
251
252
253
254
255
256
257
258
259
269
272
273
277
279
281
219
228
220
229
221
230
222
231
223
232
224
233
225
235
226
236
227
237
238
241
240
242
245
246
247
248
273
275
277
278
228
260
229
261
230
262
231
263
232
264
233
265
235
266
236
267
237
268
241
270
242
271
246
274
248
276
275
280
278
282
40
41
42
43
44
45
47
48
46
198
200
199
202
201
204
203
206
205
50
52
210
209
103
104
105
106
107
108
109
110
111
112
113
53
212
65
211
114
115
69
244
116
243
84
249
250
251
252
253
254
255
256
257
258
117
259
269
272
260
261
262
263
264
265
266
267
268
270
271
274
276
279
281
280
282
-7
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
12700
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
88
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
24
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
86
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C135H181N45O74P14S14/c136-91-1-16-166(121(183)151-91)106-31-61(182)77(227-106)47-212-255(198,199)241-63-33-108(168-18-3-93(138)153-123(168)185)235-85(63)55-220-263(271,272)249-70-40-115(175-25-10-100(145)160-130(175)192)229-79(70)49-214-257(202,203)243-65-35-110(170-20-5-95(140)155-125(170)187)237-87(65)57-222-265(275,276)251-72-42-117(177-27-12-102(147)162-132(177)194)231-81(72)51-216-259(206,207)245-67-37-112(172-22-7-97(142)157-127(172)189)239-89(67)59-224-267(279,280)253-74-44-119(179-29-14-104(149)164-134(179)196)233-83(74)53-218-261(210,211)247-69-39-114(174-24-9-99(144)159-129(174)191)240-90(69)60-225-268(281,282)254-75-45-120(180-30-15-105(150)165-135(180)197)232-82(75)52-217-260(208,209)246-68-38-113(173-23-8-98(143)158-128(173)190)238-88(68)58-223-266(277,278)252-73-43-118(178-28-13-103(148)163-133(178)195)230-80(73)50-215-258(204,205)244-66-36-111(171-21-6-96(141)156-126(171)188)236-86(66)56-221-264(273,274)250-71-41-116(176-26-11-101(146)161-131(176)193)228-78(71)48-213-256(200,201)242-64-34-109(169-19-4-94(139)154-124(169)186)234-84(64)54-219-262(269,270)248-62-32-107(226-76(62)46-181)167-17-2-92(137)152-122(167)184/h1-30,61-90,106-120,181-182H,31-60H2,(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H2,136,151,183)(H2,137,152,184)(H2,138,153,185)(H2,139,154,186)(H2,140,155,187)(H2,141,156,188)(H2,142,157,189)(H2,143,158,190)(H2,144,159,191)(H2,145,160,192)(H2,146,161,193)(H2,147,162,194)(H2,148,163,195)(H2,149,164,196)(H2,150,165,197)/p-7
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
NCKHDBVGGNAPHE-UHFFFAOYSA-G
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-15.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
4491.368579
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C135H174N45O74P14S14-7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
4493.625828
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=S)(OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=S)(OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=S)(OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=S)(OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=S)(OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=S)(OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1810
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
4490.365224
282
45
0
45
0
0
0
0
1
1001