633007
1
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5
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7
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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
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11
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10
11
14
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12
15
20
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17
13
18
21
16
22
16
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
14
19
3
1
10
9
12
15
20
3
1
11
1
9
13
17
3
1
12
10
13
18
21
3
1
14
4
9
16
22
3
1
15
5
10
16
23
3
1
16
6
14
15
24
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
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24
5.9141
5.7997
4.7816
3.98
2.2248
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
4.975
3.6784
6.953
3.1125
2.1759
2.9101
-1.0797
2.8293
2.2415
-2.8293
0.2109
-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
-1.775
0.5607
1.5236
-2.3848
-0.7626
-2.2945
3
3
3
3
3
3
3
9
10
11
12
14
15
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19
20
1
21
22
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24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
445
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/c11-4-1-2(5(12)7(4)14)9(16)8(15)6(13)3(1)10(9,17)18/h1-5,7H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
UCLSMRUQRKTEHR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5
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
C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2C3(Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2C3(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
7
0
7
0
0
0
0
1
1