72521
1
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21
22
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31
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37
8
8
8
8
8
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
2
3
3
4
5
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9
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18
18
19
20
20
20
21
21
21
6
29
10
15
36
13
16
37
7
8
22
10
12
14
23
24
10
11
15
13
16
13
25
17
26
18
19
20
21
19
27
28
32
33
34
30
31
35
1
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
6
1
8
7
22
2
1
1
5
255
1
2
3
4
5
6
7
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37
5.4641
7.1962
8.9446
7.1962
8.9446
5.4641
6.3301
4.5981
8.0622
7.1962
8.0622
6.3301
7.1962
3.732
8.9561
8.9561
2.866
9.8622
9.8622
2
2.866
6.001
4.9966
4.1996
5.7932
3.732
10.3979
10.3979
4.9272
3.486
2.866
1.69
1.4631
2.31
2.246
9.4779
9.4779
-2
-2
-2.0346
2
2.0346
-1
-0.5
-0.5
-0.5
-1
0.5
0.5
1
-1
-1.0347
1.0347
-0.5
-0.5208
0.5208
-1
0.5
-1.31
-0.0251
-0.0251
0.81
-1.62
-0.8329
0.8329
-2.31
0.5
1.12
-0.4631
-1.31
-1.5369
0.5
-2.3508
2.3508
5
8
8
8
8
8
8
6
9
9
11
15
16
18
1
11
15
16
18
19
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
501
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0783800000000000000000000000000000000000000304000000000000000810000001A00000800000C14A098023206800002008802A05200000200002420000888010608C808363682151280714024E011089987CBE8F48E81000100001800000200020000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(1S)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-naphthoquinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NEZONWMXZKDMKF-JTQLQIEISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
288.099774
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H16O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
288.29524
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
94.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
288.099774
21
1
1
0
0
0
0
0
1
15