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7.9841
9.8781
5.3701
9.7541
5.8298
2.269
1.403
6.2361
7.5137
8.8781
7.9681
7.1021
7.1021
5.4991
7.9681
5.9042
6.8929
6.2361
9.3681
7.086
8.8862
5.4677
8.8581
6.0691
7.099
5.6144
7.7456
6.2409
7.3136
0.5369
1.403
5.1336
4.9626
8.5051
9.8384
9.8476
6.868
6.4769
4.8503
8.3248
8.5419
9.3914
10.1818
4.9971
8.3615
7.6796
6.1919
0.8469
0
0.2269
2.8059
9.6969
8.123
8.1277
9.6728
0.5033
5.3563
3.8563
6.6277
4.3271
8.1345
7.6277
6.1277
8.1277
5.9606
6.6277
5.0528
5.1559
7.6277
7.2628
9.1692
9.1761
4.1138
6.4026
3.271
3.3783
2.2929
2.515
1.4149
1.5267
5.3563
4.8563
6.4614
5.6498
6.3177
6.8588
7.6558
9.7496
9.0537
4.0567
6.7188
5.8693
6.0864
7.5825
2.2358
2.5864
1.0262
0
5.8933
5.6663
4.8194
5.0463
8
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3
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0
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
805
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
00000371E07B38000000000000000000000000000001600000003C4081000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000040000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2,8-9H2,1H3;1H3,(H,3,4)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FHQGYNWVEJPAPK-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.127051
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H20N2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.4034
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
137
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.127051
31
1
0
1
0
0
0
0
2
3