64982
1
2
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30
31
32
33
34
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37
38
39
40
41
42
43
44
45
46
47
48
49
50
8
8
8
8
8
8
8
8
8
8
8
6
6
6
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
1
1
1
1
1
1
2
2
3
3
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31
31
32
15
16
15
18
12
38
13
39
14
40
17
42
17
21
25
20
44
23
45
24
13
14
33
15
34
16
35
36
17
37
19
20
21
41
23
22
23
24
26
26
27
43
28
29
30
46
31
47
32
48
32
49
50
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
12
3
14
13
33
2
1
13
4
15
12
34
2
1
14
5
12
16
35
1
1
15
1
2
13
36
1
1
16
1
14
17
37
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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46
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48
49
50
4.269
5.135
6.8671
6.8671
5.135
2.5369
3.403
8.627
5.135
6.8671
8.6155
6.001
6.001
5.135
5.135
4.269
3.403
6.001
6.8671
6.001
7.7331
7.7331
6.8671
8.627
9.5331
9.5331
10.3972
11.2651
10.3933
12.1292
11.2574
12.1254
6.538
6.538
5.672
5.672
3.732
6.8671
7.404
5.672
6.8671
2
10.0688
4.5981
6.3301
11.2675
9.8552
12.6674
11.255
12.6611
1
-0.5
2.5
0.5
3.5
2
3.5
-0.4653
-2.5
-3.5
-3.5346
2
1
2.5
0.5
2
2.5
-1
-0.5
-2
-1
-2
-2.5
-2.5347
-0.9792
-2.0208
-0.4758
-0.9725
0.5241
-0.4692
1.0275
0.5308
1.69
1.31
2.81
0.19
1.69
3.12
0.81
3.81
0.12
2.31
-2.3329
-2.19
-3.81
-1.5925
0.8321
-0.7771
1.6475
0.8429
8
8
6
5
5
6
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
12
13
14
15
16
18
18
19
20
21
22
22
24
25
27
27
28
29
30
31
21
25
3
4
5
2
17
19
20
21
23
22
23
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32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
748
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14B09803300E800006008802A0D208020208002420000888014688C81D373686351EA27963A5E0150FB907CAECBCCE21000108000840004200021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
IKIIZLYTISPENI-ZFORQUDYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
446.084911
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H18O11
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
446.36102
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
183
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
446.084911
32
5
5
0
0
0
0
0
1
10