11979663
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128
87
89
67
51
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61
62
49
154
57
76
56
164
61
75
60
166
64
71
173
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72
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83
78
85
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86
95
199
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201
104
106
107
110
113
119
222
121
223
123
224
123
127
225
44
48
53
47
148
149
63
68
69
70
73
165
82
86
178
84
92
179
91
106
192
102
104
195
101
113
196
107
114
202
112
128
208
110
209
210
45
46
129
46
130
131
132
133
49
50
58
55
57
52
134
51
135
136
137
65
138
59
139
56
61
140
64
66
60
141
63
142
143
144
64
72
62
145
146
71
147
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150
151
152
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153
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155
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73
157
158
74
159
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77
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170
171
172
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175
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82
84
177
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91
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97
180
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182
104
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183
95
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101
184
185
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102
187
106
190
107
191
110
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108
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111
197
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198
115
119
113
116
200
117
123
203
117
121
120
204
205
122
119
206
124
125
207
126
127
211
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127
218
219
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221
1
1
1
1
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1
1
1
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1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
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1
2
2
1
1
1
1
2
2
2
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
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
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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
2
1
1
1
1
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1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
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1
2
1
1
1
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1
1
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1
1
1
2
1
1
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2
2
1
1
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2
1
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1
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1
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1
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1
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1
1
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1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
47
33
49
50
58
3
1
49
7
47
52
134
3
1
51
4
5
50
137
3
1
52
4
49
65
138
3
1
54
5
56
61
140
3
1
56
9
54
60
141
3
1
60
11
56
62
145
3
1
61
6
10
54
146
3
1
62
6
60
71
147
3
1
70
35
68
74
159
3
1
82
36
81
84
177
3
1
91
38
103
86
182
2
1
92
37
104
105
183
1
1
95
20
101
93
184
2
1
100
21
102
94
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2
1
101
40
95
106
190
3
1
102
39
100
107
191
1
1
112
42
113
116
200
1
1
114
41
117
123
203
3
1
1
5
255
1
2
3
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6
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100
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103
104
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113
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115
116
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128
129
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133
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143
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148
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152
153
154
155
156
157
158
159
160
161
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165
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167
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182
183
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195
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201
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205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
8.6602
5.2808
6.7303
6.0622
6.9282
8.6602
6.9282
8.4623
8.6602
6.9282
10.3923
10.2107
11.2583
12.8604
11.9886
8.6603
5.1962
6.0609
8.6602
13.0903
1.1585
2.5954
11.2583
0
8.1121
12.1244
4.3301
3.4641
2.9521
3.2737
0
10.2223
8.2942
6.7303
4.9982
7.7942
5.1962
10.3923
2.5981
12.9904
0.866
13.8564
9.3368
10.2107
9.7008
10.7007
7.7942
9.3284
6.9282
7.7942
6.9282
6.0622
11.1284
7.7942
9.3284
8.6602
8.4623
8.7942
11.1284
9.5263
7.7942
9.5263
7.5963
10.2223
5.1961
8.4623
7.5963
5.8643
6.7303
4.9982
10.3923
11.9925
5.8643
4.1322
6.9282
7.5963
7.7942
6.0622
7.7942
6.0622
6.9282
6.9282
9.5263
6.0622
4.3301
8.6603
9.5263
10.3923
4.3301
3.4641
9.5263
4.3301
11.2583
2.5981
12.1244
10.3923
11.2583
3.4641
2.5981
1.7321
12.1244
1.7321
9.7851
3.4641
4.3301
11.2583
0.866
3.4641
5.1962
9.078
3.4641
13.8564
12.9904
1.732
2.5981
14.7224
1.732
5.1962
4.3301
15.5885
2.5981
0.866
2.697
16.4545
15.5885
1.732
0.866
14.7224
9.6138
9.1206
9.586
10.8013
11.2857
6.3912
8.0063
8.4048
6.3913
5.5252
11.6641
7.2573
9.1972
8.7942
9.4142
8.7942
9.5263
7.2573
9.5263
8.9142
7.9842
5.5061
4.6592
4.8861
8.4623
6.3912
6.2628
5.4657
6.9423
7.3409
4.4613
9.9938
10.7908
5.4657
6.2628
9.1972
4.4613
10.3923
4.4422
3.5953
3.8222
7.2863
7.0594
7.9063
11.7953
13.3961
8.3312
5.5252
6.9282
7.7942
5.1962
10.3923
3.4641
9.3658
4.9944
12.5628
10.3923
11.7953
1.1332
3.4641
2.0611
12.1244
0.9959
9.84
10.1407
10.347
2.5981
13.5273
2.9272
5.7331
13.2507
13.3195
1.4205
0.3291
2.0588
15.121
14.3239
5.7331
15.0515
13.3195
8.8984
9.9357
0.3291
16.7645
16.9914
16.1445
14.9685
15.5885
16.2085
1.732
14.4124
15.2594
15.0324
4.8671
3.4641
3.3888
0
7.6199
7.4301
22.4511
13.12
11.62
9.62
15.62
19.4511
12.62
9.62
11.62
23.4857
10.12
21.9786
23.4752
8.62
8.62
4.12
6.62
6.8788
7.4392
6.1152
4.12
5.62
3.7058
3.62
1.12
0.62
2.3906
4.1744
0.62
20.4164
14.986
20.4511
19.4511
5.12
5.62
5.62
5.12
5.12
4.12
2.62
2.481
19.4165
18.5563
18.5448
14.12
20.9511
14.62
13.12
12.62
14.12
20.9303
11.12
21.9511
11.62
20.4511
14.12
21.9719
11.12
10.12
10.12
20.9511
22.4858
14.62
22.4511
21.9511
20.9511
19.4511
20.4511
9.62
22.4752
18.9511
20.9511
8.62
18.9511
8.12
8.12
7.12
7.12
6.62
5.62
8.12
5.12
8.12
5.62
7.12
8.62
7.12
8.62
5.12
5.12
7.12
7.12
6.62
6.62
8.12
6.62
8.12
6.62
5.62
5.62
4.1541
5.62
4.12
5.12
5.12
3.62
3.62
3.447
2.62
3.62
4.12
3.62
2.12
4.12
2.62
2.62
2.12
3.62
1.12
2.12
3.3575
4.12
2.62
0.62
1.12
2.12
19.5839
18.7751
17.947
17.933
18.7501
14.93
12.5374
13.2277
12.31
13.81
20.6182
10.81
11.93
13.5
14.12
14.74
11.74
10.43
9.5
14.986
15.523
15.1569
14.93
14.0831
23.0711
15.93
21.426
21.426
18.8685
19.5588
20.1411
9.1451
9.1451
18.4762
18.4762
12.93
19.1411
12.24
21.488
21.2611
20.4142
19.488
18.6411
18.4142
9.81
22.2907
6.81
6.81
4.77
4.5
6.24
9.24
9.24
4.5211
4.5897
7.0584
6
8.43
6.7805
6
8.43
5
6.045
5.9017
3.6462
4.4161
4.5
5.43
3.93
3.93
7.4777
3.31
8.0011
3.81
4.4047
4.595
4.595
2.31
3.31
2.31
2.0426
2.3206
2.43
3.5831
4.43
4.657
2.62
2
2.62
0
1.5831
1.81
2.657
0.81
0
1.9505
0
8
8
3
8
8
3
3
3
8
3
8
8
3
8
8
3
3
3
8
8
3
8
8
8
8
8
8
3
8
8
8
8
8
8
8
8
5
5
8
8
8
8
5
6
3
5
8
8
8
8
8
5
3
8
8
8
8
8
8
8
32
32
47
48
48
49
51
52
53
54
55
55
56
57
59
60
61
62
63
66
70
75
75
77
78
79
80
82
83
83
85
85
87
88
89
90
91
92
93
93
94
94
95
100
101
102
105
105
108
109
111
112
114
115
115
117
118
121
122
126
48
53
33
55
57
7
5
65
59
5
64
66
9
63
64
11
10
71
67
67
74
77
78
79
80
81
81
177
87
88
89
90
96
97
98
99
103
183
96
97
98
99
20
21
40
191
108
109
111
118
119
42
203
117
121
122
119
126
127
127
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3610
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
34
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
21
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FFF000600000000000000000018000000000000003C68D1830000000000815400001F02100800000DBEF1982F32CE83C006008802A5D658008208002525400888818FCFC81F773FCFF7FBB779AAE7F615DFF9C7FFFDFFDEA8000328041A5800500006500834B000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C66H75Cl2N9O24.C19H22FN3O4/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t24?,34-,35+,42?,44?,46-,47?,48?,49?,50+,51-,52-,53?,54?,56?,57?,65?,66?;/m1./s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XTCNJBBIUPXIDR-UAPDQNBMSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1822.589634
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C85H97Cl2FN12O28
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1824.647683
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H](C(C(=O)N[C@H](C(=O)NC5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
613
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1822.589634
128
19
6
13
0
0
0
0
2
938