10819517
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255
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6.6129
8.011
9.3235
10.5865
13.0207
11.978
6.6504
6.6181
8.0994
5.1995
22.4146
21.6161
20.6955
19.0985
19.897
23.3352
7.4242
8.3903
24.2558
8.9285
7.1334
18.1779
6.1672
25.0543
7.9404
22.2925
5.8764
17.3794
19.2206
8.6794
25.9749
9.5825
16.4588
4.9426
9.6128
7.4242
5.5786
8.6471
9.5825
5.8442
4.6519
7.1011
26.7734
26.097
8.3579
6.135
3.7182
4.6519
4.9104
15.5382
3.7182
10.381
10.3783
2.9223
7.6767
5.5423
2.9223
15.4161
14.7397
11.3016
2
13.8192
10.0078
12.1001
5.9434
21.8438
22.0697
21.2786
20.242
21.0331
19.6693
20.2703
19.5238
23.5773
23.0931
24.7093
23.9182
9.4166
17.7244
18.5155
24.6008
25.3918
21.6771
22.2168
22.9079
17.833
17.0419
19.836
19.2963
18.6053
26.5457
16.701
16.2167
4.5064
5.0774
5.2136
6.0798
27.2685
27.1466
26.4001
26.7124
26.1727
25.4816
8.7944
4.472
10.3053
10.7537
10.8716
10.0028
2.587
3.3777
8.1837
8.0336
7.1697
4.9261
3.2977
2.4288
2.5469
14.8008
15.3404
16.0315
14.8154
11.3773
2.2396
1.4282
1.7604
13.3656
14.1567
9.5558
10.4321
10.4599
6.5596
5.5759
0.1229
-4.2546
-4.0094
-2.8241
-0.7242
-2.1072
-1.1719
1.471
0.1496
0.1496
-2.3836
-1.7816
-2.1721
-0.9681
-1.5701
-1.9931
-1.752
-1.4935
-1.6026
-2.323
-2.6858
-1.3586
-2.6858
-2.2046
-3.2571
-3.3761
-1.7843
-0.7566
0.0244
-0.5597
-1.814
-0.3012
-1.1471
-1.4935
-3.0522
2.1157
-3.4942
0.9234
0.6648
2.0834
-0.592
3.0172
-2.416
-0.8215
1.8249
3.0172
-0.3334
0.891
1.8249
-1.5377
0.6326
-0.9032
1.2704
-0.9389
3.8349
3.8226
1.2381
-2.5302
-0.9357
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-0.5524
-1.3262
-4.7386
-1.1147
4.7386
-2.6257
-1.3589
-1.2615
-2.5948
-2.6922
-0.726
-1.075
-2.0652
-2.5638
-1.4223
-1.1798
-1.0825
-1.9406
-1.7814
-1.8787
-2.6273
-2.7246
-3.3004
-3.9915
-3.4518
-0.3339
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-0.0513
0.6398
0.1001
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-1.7179
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-3.1293
-3.9954
-3.8592
-2.7893
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-2.9111
-0.8972
-0.2062
-0.7458
2.2652
2.2633
-1.5186
0.777
1.6459
1.7638
-1.4604
-1.3597
3.478
4.3419
4.1918
3.754
1.7315
1.6135
0.7446
-2.4545
-3.1455
-2.6059
-0.3203
0.1027
0.0194
-0.3128
-1.1242
-1.7489
-1.8462
-5.1629
-5.1907
-4.3143
4.8072
5.238
8
8
8
8
8
8
8
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3
3
8
8
8
5
8
8
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3
8
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48
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43
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49
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2260
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB8000000200000000000000000000001E2040810000000000000160000818000001E00000000000D0CA19E02028892081400A803A4F24C008280202502200898213044D808247EC8B59186118864E000C8E9C7BCD9F39E80000000000000000000000000000001200001000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C55H69N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,24-26,28-33,51H,1,14-23,27H2,2-12H3,(H-,56,57,58,59,60,61);/q-1;+2/p-1/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?;/t32?,33?,51-;/m1./s1/i3+1,19+1,21+1,23+1;/t31?,32?,33?,51-;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DDYNNIVBKUMBKH-YYLQFSEFSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
892.517432
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C55H68MgN4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
893.427839
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)C=CC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)/C=C/C(=O)OC/C=C(\C)/[13CH2]CCC(C)[13CH2]CCC(C)[13CH2]CCC(C)[13CH3])[C@H](C4=O)C(=O)OC)C)C.[Mg+2]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
96.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
892.517432
65
4
1
3
2
2
0
4
2
261