7115
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
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
2
2
2
3
3
4
4
5
5
6
7
7
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
3
5
7
4
6
8
9
11
10
12
6
19
20
8
21
22
13
23
14
24
15
25
16
26
17
27
18
28
17
29
18
30
31
32
1
2
1
1
2
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
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
23
24
25
26
27
28
29
30
31
32
2.866
2.866
2.866
2.866
2
2
3.732
3.732
3.732
2
2
3.732
3.732
2
2
3.732
2.866
2.866
1.4631
1.4631
4.269
4.269
4.269
1.4631
1.4631
4.269
4.269
1.4631
1.4631
4.269
2.866
2.866
1
-1
2
-2
0.5
-0.5
0.5
-0.5
2.5
-2.5
2.5
-2.5
3.5
-3.5
3.5
-3.5
4
-4
0.81
-0.81
0.81
-0.81
2.19
-2.19
2.19
-2.19
3.81
-3.81
3.81
-3.81
4.62
-4.62
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
3
3
4
4
5
7
9
10
11
12
13
14
15
16
5
7
6
8
9
11
10
12
6
8
13
14
15
16
17
18
17
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
198
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07800000000000000000000000000000000000000003060C0000000000000015000001800000000000C008018003000800000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,4-diphenylbenzene
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,4-diphenylbenzene
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,4-diphenylbenzene
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,4-diphenylbenzene
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,4-diphenylbenzene
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XJKSTNDFUHDPQJ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
230.10955
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
230.30376
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
230.10955
18
0
0
0
0
0
0
0
1
1