25202729
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8
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1
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1
1
1
1
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1
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1
1
1
1
1
2
-1
3
-1
1
1
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9
38
14
17
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24
44
26
45
9
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28
29
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30
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32
14
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16
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34
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35
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37
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39
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27
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43
1
1
1
1
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2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
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1
1
2
1
1
1
1
1
1
1
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1
1
1
1
1
1
2
2
1
1
1
9
1
8
11
30
1
1
1
5
255
1
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3
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5
6
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9.5945
7.8167
9.5984
6.0682
6.0682
4.3198
2.5381
10.4663
9.5984
11.3304
8.7343
12.1984
6.9343
7.8282
6.9343
13.0625
8.7343
7.8282
5.2022
6.0682
5.2022
6.0682
13.9304
4.3083
4.3083
3.4022
3.4022
10.0696
10.8667
9.0602
11.7271
10.9301
11.8017
12.5987
13.4591
12.6621
7.821
10.1303
13.6225
14.4685
14.2383
4.3154
2.8665
3.7865
2
1.8488
1.8592
-1.1995
1.8246
-2.1754
1.8592
-1.1995
0.3521
0.8488
0.8554
0.3454
0.3588
0.3246
0.8593
-0.6754
0.8621
-0.6962
-1.21
0.3246
0.8246
-0.6754
-1.1754
0.3655
0.8593
-1.21
-0.6962
0.3454
-0.1244
-0.1213
1.1567
1.3319
1.3288
-0.1177
-0.1146
1.3386
1.3355
-1.83
2.1608
-0.1727
0.0575
0.9036
-1.83
0.6575
2.1754
-0.8916
5
8
8
8
8
8
8
8
8
8
8
8
8
9
11
11
13
13
15
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19
19
21
24
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26
1
14
17
14
15
18
18
21
24
25
27
26
27
-2
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
565
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07838000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C14A098023206800002008802A05200000200002420000088010608C808373682151280714025E0150899878BECF4CEE000030800180000C000061000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,8-dihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-dioxo-anthracene-1,3-diolate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,8-dihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracene-1,3-diolate
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,8-dihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracene-1,3-diolate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,8-bis(oxidanyl)-2-[(1S)-1-oxidanylhexyl]-9,10-bis(oxidanylidene)anthracene-1,3-diolate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,8-dihydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-diketo-anthracene-1,3-diolate
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-2/t12-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WGPOPPKSQRZUTP-LBPRGKRZSA-L
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.105253
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H18O7-2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.35272
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C1=C(C=C2C(=C1[O-])C(=O)C3=C(C=C(C=C3C2=O)O)O)[O-])O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C=C(C=C3C2=O)O)O)[O-])O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.105253
27
1
1
0
0
0
0
0
1
12