6323195
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27
5
31
29
48
2
1
28
6
32
30
47
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1
29
3
27
35
50
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30
4
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31
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255
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9.1776
6.3116
8.8869
6.1445
9.5437
6.8116
8.3116
6.8116
11.2592
4.5955
9.9958
5.6045
5.3457
9.263
12.7273
2
10.3756
4.3707
12.1086
4.9355
2.7959
10.7075
3.6464
13.2653
5.2927
13.8034
9.5437
6.3116
8.6776
6.8116
10.2807
5.3398
9.8756
5.2368
7.8116
7.8116
4.2677
11.3643
9.9705
3.4629
3.2892
11.5705
12.521
2.9785
13.0591
4.6249
5.8111
10.3206
7.1563
7.9906
5.499
10.6702
4.7166
10.4947
7.5996
7.6512
7.704
8.3942
11.4518
4.0062
9.3638
3.3351
11.9807
5.5422
10.5581
5.765
5.1001
5.8994
14.3927
13.6756
-0.3473
0.8847
3.2226
-2.4503
0.7508
0.0187
-0.8473
1.7508
2.2116
-0.3887
-0.9224
1.5919
0.6259
-1.3436
6.5624
-4.8969
4.1917
-2.5452
3.6269
-4.2782
-2.8771
5.7665
-5.435
4.916
-5.9731
3.2697
1.7508
-0.8473
2.2508
-1.7133
2.4179
-1.0565
3.3256
-2.0452
1.7508
-1.7133
-3.534
4.2947
5.0995
-2.1401
-3.7402
5.2732
5.5839
-4.6907
3.9375
-5.2288
-0.1603
1.4061
-2.4903
2.7513
-0.4573
2.9002
-1.7078
3.2935
1.1682
2.3496
-2.3239
-1.9254
1.6223
-0.5813
5.2273
-1.5334
3.0202
-4.1504
-0.6614
2.1907
-6.5624
-5.8452
3.4623
2.663
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1340
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BFC03000000000000000000000000000162C4890020400000000000004001E000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PKFDLKSEZWEFGL-MHARETSRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-6.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
690.094869
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H24N10O14P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
690.410684
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
341
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
690.094869
46
8
8
0
0
0
0
0
1
45