16201441
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
15
15
15
15
15
15
15
15
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
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
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
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
4
5
5
5
5
6
6
6
6
7
7
7
7
8
8
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
33
34
34
35
35
36
36
37
37
38
38
39
39
40
40
41
42
43
44
45
46
47
48
57
58
59
60
61
62
63
64
65
65
65
66
66
66
67
67
67
68
68
68
69
69
69
70
70
70
71
71
71
72
72
72
73
73
74
74
75
75
76
76
77
77
78
78
79
79
80
80
81
81
81
82
82
82
83
83
83
84
84
84
85
85
85
86
86
86
87
87
87
88
88
88
89
89
89
90
90
90
91
91
91
92
92
92
93
93
93
94
94
94
95
95
95
96
96
96
97
97
98
98
99
99
100
100
101
101
102
102
103
103
104
104
105
105
106
106
107
107
108
108
109
109
110
110
111
111
112
112
113
114
115
116
117
118
119
120
121
121
122
122
123
123
124
124
125
125
126
126
127
127
128
128
129
129
130
130
131
131
132
132
133
133
134
134
135
135
136
136
145
145
146
146
147
147
148
148
149
149
150
150
151
151
152
152
17
26
48
56
19
25
47
55
18
27
46
54
20
29
45
53
22
28
44
52
21
30
43
51
23
32
42
50
24
31
41
49
97
120
99
119
98
118
100
117
102
116
101
115
103
114
104
113
89
90
91
92
93
94
95
96
121
122
123
124
125
126
127
128
105
209
106
210
107
211
108
212
109
213
110
214
111
215
112
216
225
226
227
228
229
230
231
232
137
138
139
140
141
142
143
144
113
136
137
114
135
138
115
134
139
116
133
140
117
132
141
118
131
142
119
130
143
120
129
144
144
153
143
154
142
155
141
156
140
157
139
158
138
159
137
160
153
241
242
154
243
244
155
245
246
156
247
248
157
249
250
158
251
252
159
253
254
160
255
256
104
112
168
103
111
167
101
110
166
102
109
165
100
108
164
98
107
163
99
106
162
97
105
161
128
169
127
170
126
171
125
172
124
173
123
174
122
175
121
176
120
184
119
183
118
182
117
181
116
180
115
179
114
178
113
177
192
191
190
189
188
187
186
185
207
208
205
206
203
204
201
202
199
200
197
198
195
196
193
194
152
217
151
218
150
219
149
220
148
221
147
222
146
223
145
224
160
233
159
234
158
235
157
236
156
237
155
238
154
239
153
240
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
2
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
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
2
2
2
2
2
2
2
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
2
1
2
1
2
1
2
1
2
1
2
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
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
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
2
1
2
1
2
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
89
17
112
104
168
2
1
90
18
111
103
167
2
1
91
19
110
101
166
2
1
92
20
109
102
165
2
1
93
21
108
100
164
2
1
94
22
107
98
163
2
1
95
23
106
99
162
2
1
96
24
105
97
161
2
1
97
9
96
128
169
1
1
98
11
94
127
170
1
1
99
10
95
126
171
1
1
100
12
93
125
172
1
1
101
14
91
124
173
1
1
102
13
92
123
174
1
1
103
15
90
122
175
1
1
104
16
89
121
176
1
1
105
33
120
96
184
2
1
106
34
119
95
183
2
1
107
35
118
94
182
2
1
108
36
117
93
181
2
1
109
37
116
92
180
2
1
110
38
115
91
179
2
1
111
39
114
90
178
2
1
112
40
113
89
177
2
1
113
16
65
112
192
1
1
114
15
66
111
191
1
1
115
14
67
110
190
1
1
116
13
68
109
189
1
1
117
12
69
108
188
1
1
118
11
70
107
187
1
1
119
10
71
106
186
1
1
120
9
72
105
185
1
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
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
22.6987
19.1368
21.935
17.293
13.3357
11.4919
7.9299
8.6936
6.7473
8.6318
9.8813
14.4307
20.7473
16.1979
23.8813
21.9969
22.3773
22.3773
18.2399
18.2399
12.3887
12.3887
8.2514
8.2514
19.9682
22.8938
21.3794
14.3165
16.3122
10.6604
9.2492
7.7348
6.9421
6.9512
11.8373
11.8593
18.7913
18.7693
23.6866
23.6774
7.9865
6.9299
10.7848
13.3357
17.293
22.6421
19.8439
23.6987
7.7277
7.0639
11.233
12.8357
17.793
22.9009
19.3956
23.5647
22.7984
25.6154
15.5973
22.3981
15.0313
8.2305
7.8302
5.0132
23.7607
25.2775
17.2961
20.958
13.3325
9.6706
6.868
5.3511
3.711
6.1019
8.1172
13.8893
22.5114
16.7394
26.9176
24.5267
2.4088
4.3735
8.0039
12.7472
22.6247
17.8814
28.2198
26.2551
21.935
22.6987
17.293
19.1368
13.3357
11.4919
8.6936
7.9299
7.7348
10.6604
9.2492
14.3165
16.3122
19.9682
22.8938
21.3794
7.0613
7.7376
11.2196
12.8522
19.4091
17.7764
23.5673
22.891
22.9292
24.2967
17.101
20.4024
13.5276
10.2262
7.6994
6.3319
20.7201
22.9592
20.7201
15.3143
15.3143
9.9086
9.9086
7.6694
5.0297
5.9711
10.1129
12.3856
20.5157
18.243
25.5989
24.6576
23.6953
25.9368
16.5443
21.9559
14.0844
8.6728
6.9334
4.6918
25.489
26.5797
18.4381
21.0713
12.1905
9.5574
5.1396
4.0489
3.3896
5.205
8.5595
12.9423
22.0691
17.6863
27.239
25.4236
8.751
9.4298
11.9169
13.5557
18.7118
17.073
21.8777
21.1989
7.1489
9.8107
9.2704
14.9323
16.2012
19.4508
22.0511
20.7051
23.4538
24.1493
18.122
19.6694
12.5066
10.9593
7.8572
6.4794
5.9479
7.772
9.6105
14.0143
20.0997
16.6143
24.6807
23.4703
7.1394
8.2894
9.3063
10.347
9.7612
10.347
15.636
15.3143
14.9927
15.3143
21.3223
20.2817
23.4893
22.3392
20.8674
20.2817
6.372
6.3757
11.6065
11.6156
19.0221
19.0131
24.2566
24.2529
5.4385
5.9305
10.7316
11.9194
19.897
18.7092
25.1901
24.6981
8.147
6.6199
10.1859
13.8726
16.756
22.4816
20.4427
24.0087
26.0451
26.779
19.0252
20.7971
11.6034
9.8316
4.5836
3.8496
2.2095
2
4.4141
3.8175
8.2781
7.3852
13.2134
12.1602
23.2434
22.3505
18.4685
17.4152
28.6286
28.4191
26.8111
26.2145
-1.9786
-6.6207
3.8224
7.3844
-7.3844
6.6207
1.9786
-3.8224
-0.8836
5.433
-6.6826
8.567
6.6826
-8.567
0.8836
-5.433
-2.9256
2.9256
-7.063
7.063
7.063
-7.063
2.9256
-2.9256
-6.0651
-0.9979
4.6539
-7.5795
7.5795
6.0651
-4.6539
0.9979
-3.455
3.477
-8.3631
8.3722
8.3631
-8.3722
3.455
-3.477
-4.5296
1.9786
7.3278
-8.3844
8.3844
4.5296
-7.3278
-1.9786
-4.0813
2.4786
7.5866
-8.2504
8.2504
4.0813
-7.5866
-2.4786
-7.0838
0.283
-10.3011
7.4841
10.3011
-7.4841
7.0838
-0.283
-5.6437
1.9818
-9.9632
8.4464
9.9632
-8.4464
5.6437
-1.9818
-1.425
7.1971
-9.2124
11.6033
9.2124
-11.6033
1.425
-7.1971
-2.5671
7.3104
-10.9408
12.9055
10.9408
-12.9055
2.5671
-7.3104
-3.8224
1.9786
-7.3844
6.6207
7.3844
-6.6207
3.8224
-1.9786
-0.9979
-6.0651
4.6539
7.5795
-7.5795
6.0651
0.9979
-4.6539
-2.4621
4.0948
-7.5767
8.253
7.5767
-8.253
2.4621
-4.0948
-5.0881
1.7867
-8.9824
7.6149
8.9824
-7.6149
5.0881
-1.7867
-5.4058
0
5.4058
-7.6449
7.6449
5.4058
-5.4058
0
-2.9287
5.2014
-9.3432
10.2846
9.3432
-10.2846
2.9287
-5.2014
-6.6415
1.23
-10.6225
8.381
10.6225
-8.381
6.6415
-1.23
-5.757
3.1238
-11.2654
10.1747
11.2654
-10.1747
5.757
-3.1238
-2.372
6.7548
-10.1093
11.9247
10.1093
-11.9247
2.372
-6.7548
-1.7586
3.3974
-5.8846
6.5634
5.8846
-6.5634
1.7586
-3.3974
-0.3821
-6.044
5.5037
8.1654
-6.7368
5.3908
0.8869
-4.1365
-4.3551
2.676
-7.7382
8.1394
7.7382
-8.1394
3.4864
-2.676
-1.3
5.7038
-7.5423
9.3664
8.156
-9.3664
1.3
-4.7854
0.3216
0
-5.5531
-4.9674
6.008
4.9674
8.1749
7.0249
-8.1749
-7.0249
5.5531
4.9674
-0.3216
0
-6.008
-4.9674
-3.6987
3.7078
-8.9386
8.9423
8.9386
-8.9423
3.6987
-3.7078
-3.3949
4.5827
-9.3838
9.8758
9.3838
-9.8758
3.3949
-4.5827
-5.1284
1.4417
7.1673
-8.6944
8.6944
5.1284
-7.1673
-1.4417
-5.4827
3.7109
-11.4647
10.7308
11.4647
-10.7308
5.4827
-3.7109
-3.1542
-2.1009
7.9291
7.0362
-11.4968
-10.9002
13.3143
13.1048
10.9002
11.4968
-13.1048
-13.3143
2.1009
3.1542
-7.0362
-7.9291
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
6
6
6
6
6
6
6
6
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
65
65
66
66
67
67
68
68
69
69
70
70
71
71
72
72
73
73
74
74
75
75
76
76
77
77
78
78
79
79
80
80
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
129
130
131
132
133
134
135
136
145
146
147
148
149
150
151
152
136
137
135
138
134
139
133
140
132
141
131
142
130
143
129
144
144
153
143
154
142
155
141
156
140
157
139
158
138
159
137
160
168
167
166
165
164
163
162
161
169
170
171
172
173
174
175
176
33
34
35
36
37
38
39
40
65
66
67
68
69
70
71
72
152
151
150
149
148
147
146
145
160
159
158
157
156
155
154
153
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5550
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
56
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C72H96N24O56P8/c73-33-1-9-89(65(105)81-33)57-41(97)49-25(137-57)17-129-154(115,116)146-50-27(139-58(42(50)98)90-10-2-34(74)82-66(90)106)19-131-156(119,120)148-52-29(141-60(44(52)100)92-12-4-36(76)84-68(92)108)21-133-158(123,124)150-54-31(143-62(46(54)102)94-14-6-38(78)86-70(94)110)23-135-160(127,128)152-56-32(144-64(48(56)104)96-16-8-40(80)88-72(96)112)24-136-159(125,126)151-55-30(142-63(47(55)103)95-15-7-39(79)87-71(95)111)22-134-157(121,122)149-53-28(140-61(45(53)101)93-13-5-37(77)85-69(93)109)20-132-155(117,118)147-51-26(18-130-153(113,114)145-49)138-59(43(51)99)91-11-3-35(75)83-67(91)107/h1-16,25-32,41-64,97-104H,17-24H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,73,81,105)(H2,74,82,106)(H2,75,83,107)(H2,76,84,108)(H2,77,85,109)(H2,78,86,110)(H2,79,87,111)(H2,80,88,112)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
RKYOMBJCDPFLBC-ZQSSUWIESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-26.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2440.330291
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C72H96N24O56P8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2441.449936
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(=NC5=O)N)O)OP(=O)(OCC6C(C(C(O6)N7C=CC(=NC7=O)N)O)OP(=O)(OCC8C(C(C(O8)N9C=CC(=NC9=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(O1)O)O)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=NC7=O)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=CC(=NC9=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(O1)O)O)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1150
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2440.330291
160
32
32
0
0
0
0
0
1
834