23275328
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
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
2
3
4
5
6
7
8
9
10
10
10
10
11
11
11
12
12
13
13
15
15
16
16
16
18
12
13
14
14
15
17
17
18
19
11
12
15
20
13
16
21
14
18
14
19
17
22
17
23
24
19
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
10
11
12
15
20
3
1
11
10
13
16
21
3
1
12
1
10
14
18
3
1
13
2
11
14
19
3
1
15
5
10
17
22
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
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24
6.0426
6.8191
4.9101
5.9282
4.1085
2
2.5878
8.6334
9.2582
4.5694
4.0694
6.3014
6.5603
5.8236
3.9023
3.0976
2.9945
8.1334
8.3922
4.959
3.8779
4.5008
3.0315
2.4776
-1.0797
1.8181
2.2415
2.8293
-2.8293
-1.3411
-2.3592
-1.7386
0.5933
-1.1138
-0.2477
-0.1138
0.8522
1.8348
-1.8508
-0.4569
-1.4457
-0.8726
0.0933
-1.5961
0.342
-2.0126
0.1595
-0.4578
3
3
3
3
3
10
11
12
13
15
15
16
1
2
5
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
497
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/C10H5Cl9/c11-4-3-2(1-7(4,14)15)8(16)5(12)6(13)9(3,17)10(8,18)19/h2-4H,1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AWLYPLBYTIJTBO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
443.752899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H5Cl9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
444.2237
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C(C1(Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C(C1(Cl)Cl)Cl)C3(C(=C(C2(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
439.758799
19
5
0
5
0
0
0
0
1
1