9142
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
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
20
3
6
7
4
5
8
5
9
6
10
12
11
14
16
13
15
19
23
20
24
18
22
17
21
20
25
19
26
17
27
18
28
29
30
31
32
1
1
2
1
1
2
1
2
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
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
3.7841
3.7841
2.918
4.6501
2.918
4.6501
3.768
3.768
2.008
5.5601
5.5601
2.008
4.666
2.9021
2.9021
4.666
2
5.5681
2
5.5681
1.4747
6.0934
1.4747
6.0934
4.6636
2.9094
2.9094
4.6636
1.4619
6.1062
1.4619
6.1062
-1
1
-0.5
0.5
0.5
-0.5
-2.0415
2.0415
-1.0068
1.0068
-1.0068
1.0068
2.5693
-2.5693
2.5693
-2.5693
2.0484
-2.0484
-2.0484
2.0484
0.6907
-0.6907
-0.6907
0.6907
3.1893
-3.1892
3.1892
-3.1893
2.3564
-2.3564
-2.3564
2.3564
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
1
2
2
2
3
3
4
4
5
6
7
7
8
8
9
10
11
12
13
14
15
16
3
6
7
4
5
8
5
9
6
10
12
11
14
16
13
15
19
20
18
17
20
19
17
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
304
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
perylene
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
perylene
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
perylene
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
perylene
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
perylene
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CSHWQDPOILHKBI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
252.0939
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
252.30928
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2
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
252.0939
20
0
0
0
0
0
0
0
1
1