64627
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
43
44
45
46
47
48
49
50
51
52
53
54
8
8
7
7
7
7
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
7
8
8
8
9
9
9
9
10
10
10
10
11
11
12
12
13
13
14
14
15
15
17
17
21
21
21
22
22
22
23
23
23
24
24
24
25
25
25
26
26
26
19
20
16
17
40
16
18
18
20
21
19
20
22
8
11
12
16
13
14
27
11
13
15
28
12
14
15
29
30
31
32
33
34
35
36
37
38
39
18
19
23
41
42
24
43
44
25
45
46
26
47
48
49
50
51
52
53
54
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
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
1
1
1
1
1
1
1
1
1
1
9
11
13
15
28
3
1
10
12
14
15
29
3
1
1
5
255
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
43
44
45
46
47
48
49
50
51
52
53
54
7.5346
7.1725
5.3659
4.4199
5.7712
7.3536
3.6117
2.8027
4.1117
2.308
4.4207
3.3021
3.1117
2
3.9265
4.4207
5.9523
5.3645
6.9468
6.7658
5.1835
8.3481
5.5902
8.7548
5.0024
9.7493
2.3006
4.6113
1.8084
4.7307
4.9871
3.2364
3.9083
3.1765
2.5053
1.6889
1.434
4.0765
4.545
5.5565
4.7528
4.6694
8.9497
8.3048
6.0209
6.1042
8.1532
8.7981
4.5008
4.638
5.504
9.6845
10.3659
9.8141
1.5209
-1.9242
1.6191
0.317
-0.9062
-0.2017
1.8989
2.4867
3.4377
0.9551
2.4867
0.9543
3.4377
1.9003
1.6757
1.3111
0.8164
0.0074
0.7119
-1.0107
-1.7152
-0.3062
-2.6287
-1.2197
-3.4377
-1.3243
2.8504
4.1254
0.2675
1.9497
2.7389
0.3378
0.8241
4.0543
3.5666
2.4366
1.6473
1.0742
1.719
2.2091
-1.2692
-2.0619
-0.1562
0.3123
-3.0747
-2.282
-1.3697
-1.8382
-3.0733
-3.9393
-3.8022
-1.9409
-1.3891
-0.7077
8
8
8
8
8
8
8
8
3
3
8
8
3
3
4
4
5
5
6
6
9
10
17
17
16
17
16
18
18
20
19
20
28
29
18
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
609
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07BB0000000000000000000000000000001E30400003C6080000000000058018000001E00100000000F08C1970403B017C99000A8010770740080802D8710A0011101A8544080480A40C820140088080722C000611080C00F80000000000000000000040000000001000008000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PJBFVWGQFLYWCB-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
356.221226
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H28N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
356.46192
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
69.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
356.221226
26
2
0
2
0
0
0
0
1
4