2477
1
2
3
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5
6
7
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13
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21
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43
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46
47
48
49
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51
52
53
54
55
56
57
58
59
8
8
7
7
7
7
7
6
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
1
1
1
2
3
3
3
4
4
4
5
5
5
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21
21
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24
26
26
27
27
28
15
16
15
16
17
20
21
22
23
24
25
25
26
25
27
9
10
13
14
11
29
30
12
31
32
12
34
35
33
36
15
39
40
16
37
38
18
41
42
19
43
44
20
45
46
47
48
23
49
50
24
51
52
55
56
53
54
28
57
28
58
59
2
2
1
1
1
1
1
1
1
1
1
2
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
1
1
1
1
1
1
1
1
1
1
2
1
1
1
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
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42
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44
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47
48
49
50
51
52
53
54
55
56
57
58
59
11
11
11
7
5
3.5
3.5
13
13.5878
13.5878
14.5388
14.5388
12.5
12.5
11.5
11.5
10
9.5
8.5
8
6.5
6.5
5.5
5.5
4
2.5
2.5
2
13.84
13.0508
13.0508
13.84
14.6677
15.1554
14.6677
15.1554
12.3923
13.0826
13.0826
12.3923
9.4174
10.1077
10.0826
9.3923
7.9174
8.6077
8.5826
7.8923
7.0826
6.3923
6.3923
7.0826
4.9174
5.6077
5.6077
4.9174
2.19
2.19
1.38
1.299
-2.1651
-0.433
1.299
1.299
0.433
2.1651
-0.433
0.376
-1.242
0.067
-0.933
0.433
-1.299
0.433
-1.299
-0.433
0.433
0.433
1.299
2.1651
0.433
2.1651
0.433
1.299
0.433
2.1651
1.299
0.9424
0.686
-1.552
-1.8084
-1.5395
0.0022
0.6734
-0.8682
-1.9096
-1.5111
0.6451
1.0436
-0.6451
-1.0436
0.6451
1.0436
0.221
-0.1776
1.5111
1.9096
2.3771
2.7756
-0.1776
0.221
0.221
-0.1776
2.7756
2.3771
-0.1039
2.702
1.299
8
8
8
8
8
8
6
6
7
7
26
27
25
26
25
27
28
28
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
529
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000001800000002C58B0000000000000018000001E00000000000E00C192043D9097081000A800317774008080291102A009502138641080489240C940140408080622C00021188B008F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-[4-[4-(2-pyrimidyl)piperazino]butyl]-8-azaspiro[4.5]decane-7,9-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QWCRAEMEVRGPNT-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.247775
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H31N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.50314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
69.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.247775
28
0
0
0
0
0
0
0
1
3