1550472
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
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
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
14
11
19
2
1
10
9
12
15
20
1
1
11
1
9
13
17
1
1
12
2
13
10
18
2
1
14
5
16
9
21
2
1
16
6
15
14
24
2
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
5.9141
6.6906
5.7997
4.7816
3.98
2
8.5049
9.1297
4.4409
3.9409
6.173
6.4318
5.6952
3.7738
2.9691
2.866
8.0049
8.2637
4.8659
3.5159
3.2915
2.903
2.3491
2.8982
-1.0797
1.8181
2.8293
2.2415
-2.8293
-1.9457
-1.7386
0.5933
-1.1138
-0.2477
-0.1138
0.8522
1.8348
-1.8508
-0.4569
-1.4457
-0.8726
0.0933
-1.8499
0.4884
-2.2403
0.1595
-0.4578
-2.0648
5
5
5
6
5
5
9
10
11
12
14
16
19
20
1
2
5
6
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
459
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BIWJNBZANLAXMG-KMMBHOGFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.791871
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H6Cl8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.77864
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
405.797772
18
6
6
0
0
0
0
0
1
1