5746
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
8
8
8
8
8
7
7
7
7
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
1
1
2
2
3
4
5
6
6
6
7
7
7
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15
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20
20
20
21
21
23
23
23
11
20
17
24
18
19
24
10
12
27
11
13
15
22
39
40
24
41
42
11
12
25
14
13
26
28
29
16
17
30
16
18
19
31
32
21
22
33
34
35
22
23
36
37
38
1
1
1
1
2
2
2
1
1
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
1
1
1
1
1
2
1
1
1
1
10
6
12
11
25
2
1
11
1
7
10
14
1
1
12
6
13
10
26
2
1
14
11
16
17
30
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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21
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25
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42
7.106
6.1654
3.3768
4.6338
7.7465
7.7756
5.4879
2.6327
6.3434
7.106
6.297
6.797
5.797
5.9873
4.6852
4.9932
6.5737
3.6756
4.313
8.0195
2.9775
3.2984
2
6.7518
7.5208
6.8617
8.3652
5.8618
5.1905
6.5999
7.0871
7.0052
8.2717
8.5859
7.7673
2.1307
1.3939
1.8693
2.0257
2.8271
6.707
5.7267
1.0891
-0.9906
2.8626
-0.9947
-1.6978
3.008
2.2647
-0.5873
-2.7135
2.2647
1.6769
3.2157
3.2157
0.7322
1.6783
0.7331
-0.0778
1.9083
-0.0476
1.4958
1.1435
0.159
1.3544
-1.8007
1.8039
3.8323
3.1996
3.8323
3.3446
0.8279
-0.4254
0.3675
0.9294
1.748
2.0622
1.9604
1.4851
0.7483
-0.4612
-1.176
-3.2157
-2.7772
6
5
6
6
10
11
12
14
6
1
6
17
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
757
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E073B8000000000000000000000016000001620000002C4000000000100040000000001E00100000000D2CE18006020803C0040088028450580000000020000000088188004902401200C0201D000007D000980143BED9819E00000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NWIBSHFKIJFRCO-WUDYKRTCSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.12772
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H18N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.32722
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
147
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.12772
24
4
4
0
0
0
0
0
1
42