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-3.1381
-1.8188
-7.1381
-0.8917
-7.6381
-0.5827
0.1375
-2.6381
-5.6381
-1.2518
-8.6381
-7.1381
-5.6381
-0.9428
-4.6381
-5.8336
0.7044
1.6826
-4.1381
-6.1381
-1.612
2.3517
-3.1381
-6.1381
3.3299
3.2788
2.9698
-7.1381
-2.6381
4.2569
4.9261
3.999
-5.6381
-7.6381
-8.6268
-1.9721
5.9042
4.617
-7.233
-5.6381
2.9187
-8.833
2.2495
-9.3711
-4.6381
1.2714
-9.7836
-6.1381
-10.3217
5.6463
-10.5279
0.6023
-6.1381
-4.1381
3.5367
-0.3759
0.9113
-7.1381
3.8457
-5.6381
-1.045
0.2421
-0.736
-7.6381
-5.6381
-4.6381
5.1329
-6.1381
-4.1381
6.111
-3.1381
7.3982
7.7072
8.6854
8.9944
8.3252
9.9725
8.6343
10.2815
9.6124
-5.519
-7.1326
-7.7492
-7.9302
-7.5927
-6.839
-6.0138
-4.0294
-5.495
-5.6608
-6.7581
-6.2581
-3.0512
-4.4226
-4.2569
-4.7458
-4.0555
-1.5724
-1.0949
-4.0304
-4.7207
-5.8552
-6.0209
-0.7639
-0.0058
-2.2847
-6.4481
-5.3281
-2.5555
-3.2458
-1.2291
-2.0104
-2.4084
-7.7207
-7.0304
-7.9481
-0.3911
0.5983
0.5524
-0.3232
-3.2207
-2.5304
-1.6336
-1.7993
-6.4481
-8.6381
-9.2581
-8.6381
-6.6012
-6.8281
-7.675
-6.2581
0.8103
-0.5611
-0.3954
-4.7458
-4.0555
-1.3281
-1.3281
1.2677
-4.0304
-4.7207
-1.9937
-2.1594
2.584
1.8259
-3.2458
-2.5555
-5.3281
1.5768
-6.4481
-7.2266
-7.0033
-5.9394
-4.9181
3.0976
3.8557
2.6723
-7.7207
-7.0304
-2.5304
-3.2207
4.0247
4.7827
5.1176
4.2313
3.4732
2.0032
-6.4481
5.7753
6.5106
6.0331
5.2067
4.4254
4.0274
-1.3281
-1.3281
-6.6263
-6.2581
2.856
-7.9031
-9.2433
-4.7458
-4.0555
1.5036
0.7456
-9.9114
-3.3651
-3.1418
-2.0779
-1.0566
2.1437
-10.7831
-11.1172
-5.3281
-6.4481
-0.5675
1.5177
7.0393
6.816
5.7521
4.7308
-7.7207
-7.0304
3.2318
3.8241
-1.6515
0.4337
-2.8281
-6.4481
-1.1509
-6.2581
5.2387
-4.7458
-4.0555
-8.9481
-8.9481
-4.0304
-4.7207
6.725
6.1327
6.0052
-5.9481
7.1008
-2.0181
9.2993
8.707
6.4316
7.2297
7.7188
10.3874
8.2194
10.888
10.5279
8
8
5
5
6
6
5
5
5
6
6
5
6
8
8
8
8
6
8
5
8
8
8
8
8
5
8
8
8
8
6
6
8
8
8
8
8
8
42
42
55
60
63
66
68
73
79
86
91
97
99
107
107
108
108
113
115
116
117
120
122
125
125
126
129
130
134
135
138
146
148
148
149
150
151
152
112
115
61
27
26
28
75
29
32
31
35
34
39
108
112
115
117
40
120
46
122
124
124
129
130
47
134
135
136
136
50
54
149
150
151
152
153
153
0
Compound
Canonicalized
5
2012.11.26
0
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
4640
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
30
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
30
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
71
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE00000000000000000000000000000162C000003060C000000000005801F400001E00100800000D2CC19E043FCEF3C99200A80335F77C0082802131222008D9A1BE6C980A66FAC2D1B394700866D611D8D807BFEFE08EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C99H154N30O24/c1-7-55(6)81(128-86(142)66(28-18-40-111-98(106)107)117-83(139)65(27-17-39-110-97(104)105)119-88(144)70(44-54(4)5)124-89(145)71(46-56-21-9-8-10-22-56)116-78(133)52-114-77(132)51-115-82(138)61(102)45-57-31-33-59(130)34-32-57)94(150)121-67(29-19-41-112-99(108)109)95(151)129-42-20-30-75(129)93(149)120-64(26-14-16-38-101)85(141)123-69(43-53(2)3)87(143)118-63(25-13-15-37-100)84(140)125-72(47-58-50-113-62-24-12-11-23-60(58)62)90(146)127-74(49-80(136)137)92(148)126-73(48-76(103)131)91(147)122-68(96(152)153)35-36-79(134)135/h8-12,21-24,31-34,50,53-55,61,63-75,81,113,130H,7,13-20,25-30,35-49,51-52,100-102H2,1-6H3,(H2,103,131)(H,114,132)(H,115,138)(H,116,133)(H,117,139)(H,118,143)(H,119,144)(H,120,149)(H,121,150)(H,122,147)(H,123,141)(H,124,145)(H,125,140)(H,126,148)(H,127,146)(H,128,142)(H,134,135)(H,136,137)(H,152,153)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t55-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SNYRSILPNZIHHZ-FIXZTSJVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-10.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
2148.178581
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C99H154N30O24
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
2148.46866
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
919
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
2147.175226
153
16
16
0
0
0
0
0
1
1000