6399096
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
8
8
8
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
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
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
10
11
11
12
12
13
13
14
14
15
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
26
26
27
27
28
10
35
11
36
12
37
13
38
14
40
7
15
17
41
9
16
20
42
11
12
29
13
30
14
31
15
32
33
34
16
39
18
19
21
43
22
44
23
24
25
45
25
46
26
47
27
48
49
28
50
28
51
52
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
10
1
11
12
29
3
1
11
2
10
13
30
3
1
12
3
10
14
31
3
1
13
4
11
15
32
3
1
6
-1
7
15
13
16
3
1
8
-1
9
16
15
39
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
7.1962
4.5981
5.4641
6.3301
7.1962
4.5981
3.732
3.732
2.866
6.3301
5.4641
6.3301
5.4641
7.1962
4.5981
3.732
3.732
2.866
4.5981
2.866
2.866
4.5981
3.732
2
3.732
3.732
2
2.866
7.0662
5.4641
5.594
5.4641
7.4082
7.8067
7.7331
4.5981
5.4641
6.8671
3.1951
7.7331
3.1951
2.3291
2.3291
5.135
2.3291
5.135
4.269
1.4631
3.732
4.269
1.4631
2.866
1.25
1.75
3.25
-0.25
4.25
-1.25
-1.75
1.25
1.75
1.75
1.25
2.75
0.25
3.25
-0.25
0.25
-2.75
-3.25
-3.25
2.75
-4.25
-4.25
3.25
3.25
-4.75
4.25
4.25
4.75
2.175
2.1
2.325
-0.6
2.6674
3.3577
1.56
2.37
3.87
0.06
-0.06
4.56
-1.44
1.44
-2.94
-2.94
-4.56
-4.56
2.94
2.94
-5.37
4.56
4.56
5.37
1
1
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
6
8
10
11
12
13
17
17
18
19
20
20
21
22
23
24
26
27
15
16
29
30
31
32
18
19
21
22
23
24
25
25
26
27
28
28
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
493
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB800000000000000000000000000000000000000306000000000000000014000001E0018080000081CE1900630C080620200A0013463400492040020020018880030648809302280919180600065980009C807D0E0240000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,7-bis(phenylhydrazono)heptane-1,2,3,4,5-pentol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,7-bis(phenylhydrazinylidene)heptane-1,2,3,4,5-pentol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6,7-bis(phenylhydrazono)heptane-1,2,3,4,5-pentol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H24N4O5/c24-12-16(25)18(27)19(28)17(26)15(23-22-14-9-5-2-6-10-14)11-20-21-13-7-3-1-4-8-13/h1-11,16-19,21-22,24-28H,12H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DYJQLKKHVVZAOP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
388.17467
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H24N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
388.41766
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(C(CO)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(C(CO)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
150
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
388.17467
28
4
0
4
2
0
2
0
1
3