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6.8671
4.269
5.135
6.8671
5.135
6.8671
2.5369
6.8671
8.6155
10.3972
4.269
2.5369
2.5369
6.001
5.135
6.001
4.269
5.135
3.403
6.001
6.001
6.8671
7.7331
7.7331
5.135
8.627
8.627
4.269
5.135
9.5331
9.5331
4.269
3.403
3.403
6.538
5.672
6.538
3.732
5.672
3.8015
3.0044
6.8671
4.5981
7.404
2
6.8671
8.6199
4.269
5.672
10.0688
9.1488
10.9353
4.8059
2
2.5369
-2.75
1.75
0.25
3.25
4.25
1.25
2.75
-1.75
1.2846
-1.7742
-4.25
-1.25
-3.25
2.75
3.25
1.75
2.75
1.25
3.25
-0.25
-1.25
0.25
-0.25
-1.25
-1.75
0.2847
-1.7847
-1.25
-2.75
-0.2292
-1.2708
-3.25
-1.75
-2.75
2.44
3.56
2.06
2.44
0.94
3.725
3.725
3.87
4.56
1.56
3.06
0.87
-2.4046
-0.63
-3.06
0.0829
1.6008
-1.4662
-4.56
-1.56
-3.87
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
641
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783C0004000000000000000000000000000000000034688100000000000091F400001A00000800000C14B09803300EC00006408802A05200020208002420000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3R,4S,5S,6R)-2-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZJWIIMLSNZOCBP-BTTVDUMLSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
500.072154
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H21ClO12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
500.83724
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
202
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
500.072154
34
5
5
0
0
0
0
0
2
217