495329
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8
8
8
8
6
6
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6
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6
6
6
6
6
6
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
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3
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22
10
11
15
21
20
22
6
7
9
10
8
11
23
8
12
24
13
25
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28
14
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16
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31
15
32
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33
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42
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
5
6
7
9
10
3
1
6
5
8
11
23
3
1
7
5
8
12
24
3
1
8
6
7
13
25
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
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12
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4.5981
4.5981
2.866
9.295
5.4641
5.4641
6.4724
6.4724
5.4641
4.5981
4.5981
7.178
7.178
3.732
3.732
8.1445
6.9172
8.8501
7.6229
8.5893
2
10.2614
5.6824
7.258
6.1447
6.0841
5.4641
4.8441
6.7387
7.6155
7.6173
3.1951
8.3062
6.318
9.4493
7.4612
2.31
1.4631
1.69
10.1022
10.8606
10.4207
1.3308
-2.6692
-1.6692
2.6692
-0.1692
-1.1692
-0.165
-1.1733
0.8308
0.3308
-1.6692
0.5435
-1.8819
-0.1692
-1.1692
0.2867
1.5089
0.9952
2.2175
1.9606
-1.1692
2.4124
-1.9907
-0.4895
-1.9576
0.8308
1.4508
0.8308
-2.3194
-2.3212
-1.4444
0.1408
-0.3119
1.6681
0.836
2.816
-0.6323
-0.8592
-1.7061
1.8132
2.2531
3.0116
3
3
3
3
8
8
8
8
8
8
5
6
7
8
12
12
16
17
18
19
9
23
24
25
16
17
18
19
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
515
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
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
00000371E0783800000000000000000000000000600000000000304000000000100000010000001A00000000000F048098023206800004008802A05200020208002020000888014608C80C263284311E80302024C01108A98789CCF08FA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methoxy-7-(4-methoxyphenyl)-6,8-dimethyl-bicyclo[4.2.0]oct-3-ene-2,5-quinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C18H20O4/c1-10-15(11-5-7-12(21-3)8-6-11)18(2)14(19)9-13(22-4)17(20)16(10)18/h5-10,15-16H,1-4H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OJLYVQNVJQRDST-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
300.136159
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H20O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
300.349
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C2(C1C(=O)C(=CC2=O)OC)C)C3=CC=C(C=C3)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C2(C1C(=O)C(=CC2=O)OC)C)C3=CC=C(C=C3)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
300.136159
22
4
0
4
0
0
0
0
1
18