60196435
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5.1991
5.418
7.8919
3.4359
9.0994
6.384
7.1056
10.6549
3.5568
5.9357
8.8352
4.4558
3.6268
5.6769
3.9024
6.9485
7.7257
7.3673
2.9976
7.0009
8.7519
8.0103
2
5.6769
9.4136
9.0403
4.9698
7.9442
9.6666
10.0852
4.8284
2.9221
3.8974
3.2881
7.5149
6.3855
6.8196
7.7814
2.0432
1.3815
1.9568
10.0256
4.5314
4.5314
5.4082
9.4422
9.9812
10.6964
10.1893
8.8677
9.3552
2.7129
-0.2016
-1.4829
-2.2679
-0.5174
-1.8746
-3.0262
2.8241
-0.5401
1.7303
-2.9355
-0.1013
0.4579
0.7644
1.4192
-0.0303
0.5991
1.5326
-1.3691
-1.0289
0.4203
2.3521
-1.2994
-1.1675
1.2247
2.1971
-1.8746
-2.4815
2.9767
-0.6852
-0.8653
0.9332
2.0391
1.503
-0.2824
-0.9533
-1.6218
2.9284
-0.6809
-1.2561
-1.9179
1.1253
-1.4362
-2.313
-2.313
3.5547
-1.2965
-0.7893
-0.074
-3.5547
-2.5978
6
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
762
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F312867C619DCE987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)/t12-,14-,17-,19-,22?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BUZDGGFWWPZBIN-MSIWLMLLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
419.132865
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H21N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
419.38534
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)N1[C@@H]2[C@H]1[C@@]3([C@H](C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
419.132865
30
4
4
0
0
0
0
0
1
6