57503811
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
11
12
12
12
15
15
15
16
17
12
13
13
14
14
16
17
18
10
11
13
19
14
15
20
16
17
21
13
14
18
16
22
23
24
18
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
9
10
11
13
19
3
1
10
9
14
15
20
3
1
11
9
16
17
21
3
1
12
1
13
14
18
3
1
16
6
11
15
24
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
2.6707
5.2031
4.2509
2.0363
2
5.65
3.5259
2.7519
4.5622
3.7532
5.3713
3.2585
4.2526
2.9505
4.0622
5.0622
4.3716
3.5622
3.9723
3.2512
5.9609
4.127
3.4558
4.7808
-1.9544
-1.4569
-2.1462
0.2049
-0.5109
2.1462
0.9274
0.3931
-0.2016
0.3862
0.3862
-1.1454
-1.1462
-0.2002
1.3372
1.3372
0.3938
-0.1929
-0.3924
0.7499
0.1946
1.9538
1.4661
1.8896
3
3
3
3
3
9
10
11
12
16
13
15
17
1
6
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
455
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
0000037180700000078000000000000000000000000183000000200000000400100000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H6Cl8/c11-3-1-2-5-4(3)6(12)7(13)8(14,9(2,15)16)10(5,17)18/h2-5H,1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JAPYTFFIWMLAJQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.791871
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H6Cl8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
409.77864
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2C3C(C1Cl)C(=C(C(C2(Cl)Cl)(C3(Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2C3C(C1Cl)C(=C(C(C2(Cl)Cl)(C3(Cl)Cl)Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
405.797772
18
5
0
5
0
0
0
0
1
1