244839
1
2
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23
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27
28
29
30
31
32
33
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35
36
37
38
39
40
41
42
43
8
8
8
8
8
8
8
7
7
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
2
2
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3
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5
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12
12
13
13
14
14
15
15
17
17
18
18
19
20
20
21
21
22
22
23
10
32
11
33
12
34
13
36
14
37
15
38
17
41
16
18
35
16
19
11
12
24
13
25
14
26
15
27
16
28
17
29
30
31
19
20
21
22
39
23
40
23
42
43
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
2
2
1
1
1
1
2
1
1
10
1
11
12
24
3
1
11
2
10
13
25
3
1
12
3
10
14
26
3
1
13
4
11
15
27
3
1
14
5
16
12
28
2
1
15
6
13
17
29
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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41
42
43
8.2619
7.7619
6.2619
9.7619
6.7619
9.2619
11.2619
4.6783
4.6783
7.7619
8.2619
6.7619
9.2619
6.2619
9.7619
5.2619
10.7619
3.732
3.732
2.866
2.866
2
2
7.4519
8.5719
6.1419
9.8819
5.9519
9.1419
11.3445
10.6542
8.8819
8.0719
6.5719
4.8709
10.3819
7.3819
9.5719
2.866
2.866
11.8819
1.4631
1.4631
1.3035
-1.2946
-0.4286
0.4375
2.1695
-2.1606
-2.1606
2.1082
0.4988
0.4375
-0.4286
0.4375
-0.4286
1.3035
-1.2946
1.3035
-1.2946
1.8035
0.8035
2.3035
0.3035
1.8035
0.8035
0.9744
-0.9655
0.4375
-0.4286
1.8404
-1.2946
-1.0825
-0.684
1.3035
-1.8315
-0.9655
2.6976
0.4375
2.1695
-2.6976
2.9235
-0.3165
-2.1606
2.1135
0.4935
8
8
8
8
3
3
3
3
6
3
8
8
8
8
8
8
8
8
9
9
10
11
12
13
14
15
18
18
19
20
21
22
16
18
16
19
1
2
3
4
5
6
19
20
21
22
23
23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
375
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
8
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073380000000000000000000000000000016000000030000000000000005801F000001E0010080000081CA1970231D0B6C99200A0012662640482802DA112A00999203074988B78A2C099919460086F9002D9C827F0F0A60000000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(1S)-1-(1H-benzimidazol-2-yl)heptane-1,2,3,4,5,6,7-heptol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H20N2O7/c17-5-8(18)9(19)10(20)11(21)12(22)13(23)14-15-6-3-1-2-4-7(6)16-14/h1-4,8-13,17-23H,5H2,(H,15,16)/t8?,9?,10?,11?,12?,13-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VCZJPYKFMQAPIN-KLXKCYDASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.127051
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H20N2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.3178
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)NC(=N2)C(C(C(C(C(C(CO)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)NC(=N2)[C@@H](C(C(C(C(C(CO)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
170
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.127051
23
6
1
5
0
0
0
0
1
1