59035279
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42
89
89
8
8
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8
8
8
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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
9
-1
1
2
3
3
4
4
5
5
6
6
7
8
9
9
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25
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26
26
9
4
10
14
14
32
19
24
20
26
24
25
12
13
15
18
24
41
42
13
14
27
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28
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29
30
17
19
31
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33
34
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35
23
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25
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40
6
6
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
12
9
13
14
27
3
1
13
9
12
15
28
3
1
14
3
4
12
16
3
1
16
14
17
19
31
3
1
1
5
255
1
2
3
4
5
6
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2
5.1276
4.2015
4.4205
6.8943
8.1018
6.108
9.6574
2.5592
4.9381
7.8377
3.4583
2.6292
4.6793
2.9049
5.951
6.7281
6.3698
6.0033
7.7543
7.0127
8.416
8.0428
6.9467
8.6691
9.0877
3.7746
2.0187
2.8998
2.2906
6.5174
3.982
5.3879
5.822
6.7838
9.028
8.4446
8.9836
9.6989
9.1917
7.8701
8.3576
-1.3691
-0.9087
2.7129
-0.2016
-1.4829
-0.5174
-3.0262
2.8241
-0.5401
1.7303
-2.9355
-0.1013
0.4579
0.7644
1.4192
-0.0303
0.5991
1.5326
-1.0289
0.4203
2.3521
1.2247
2.1971
-2.4815
2.9767
-0.6852
-0.6345
0.5656
2.0391
1.503
-0.2824
-0.6399
-0.9533
-1.6218
2.9284
1.1253
3.5547
-1.2965
-0.7893
-0.074
-3.5547
-2.5978
3
3
3
3
8
8
8
8
8
8
12
13
14
16
17
17
18
20
21
22
9
15
4
19
18
20
21
22
23
23
-1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
558
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07338000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE8250060088022C52D8008208002522002088010E6CC90E6632C4F59B9C712867C019D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H16N3O6.2Ac/c1-22-11-3-7(5-19)2-10-12(11)8(6-23-14(16)20)15(21)13-9(17-13)4-18(10)24-15;;/h2-3,5,8-9,13,21H,4,6H2,1H3,(H2,16,20);;/q-1;;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ARFVYUYLGAUSPK-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
788.159414
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H16Ac2N3O6-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
788.359544
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=CC2=C1C(C3(C4C([N-]4)CN2O3)O)COC(=O)N)C=O.[Ac].[Ac]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=CC2=C1C(C3(C4C([N-]4)CN2O3)O)COC(=O)N)C=O.[Ac].[Ac]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
788.159414
26
4
0
4
0
0
0
0
3
6