5280389
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
7
7
7
7
8
9
9
10
11
12
12
13
13
14
14
16
17
18
18
19
20
21
21
22
22
23
24
24
24
8
10
8
16
11
19
15
24
17
20
36
8
9
12
25
26
10
11
14
13
16
27
15
17
15
28
29
18
19
20
21
22
23
30
23
31
32
33
34
35
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
2
1
2
1
2
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
7
8
12
9
25
2
1
8
1
2
7
26
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
3.5229
2
5.3191
7.0672
7.9714
8.9273
3.5229
2.9393
4.4691
4.4691
5.3351
2.9393
6.2012
5.3351
6.2012
2
7.1112
7.1192
6.2171
8.0671
6.2004
8.0755
7.1358
7.0672
4.0204
2.4388
3.1294
5.3351
1.4981
5.6599
8.6136
7.1334
6.4472
7.0672
7.6872
9.4678
-1.9067
-0.7949
0.9396
-2.1019
-0.6051
0.9645
-0.2972
-1.1019
-0.6019
-1.6019
-0.1019
0.5003
-0.6019
-2.1019
-1.6019
0.1933
-0.0951
0.9465
1.4673
1.4745
2.5522
2.5594
3.1019
-3.1019
0.392
-1.7889
1.0904
-2.7219
0.5573
2.856
2.8674
3.7219
-3.1019
-3.7219
-3.1019
1.2683
8
8
6
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
7
8
9
9
10
11
13
13
14
17
18
18
19
20
21
22
11
19
25
26
10
11
14
13
15
17
15
18
19
20
21
22
23
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
562
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0783800000000000000000000000000000122000000346080000000100048914000001A00000800000D04B09803320E800006008802A05200000208002420000888010608C81C273686351AA27960A5E0150CB907C8ECFCCEA0000208000800004000041000100000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UTSVPXMQSFGQTM-DCXZOGHSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.063388
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H12O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.28428
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.063388
24
2
2
0
0
0
0
0
1
5