60196414
1
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5
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7
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9
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11
12
13
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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
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10
11
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20
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17
13
18
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21
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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
13
9
17
2
1
12
2
10
13
18
3
1
14
5
16
9
21
2
1
16
6
14
15
24
3
1
1
5
255
1
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3
4
5
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7
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5.6622
6.4386
5.5477
4.5296
3.7965
2
7.8199
8.4448
4.5483
4.2062
5.921
6.1798
5.4432
3.7633
3.2129
2.9397
7.3199
7.5787
4.839
3.9155
3.2207
3.2549
2.6021
2.8639
-1.3367
1.561
2.5723
1.9845
-2.5723
-1.3582
-1.7456
0.5863
-0.9628
-0.0231
-0.3708
0.5951
1.5777
-1.5728
-0.0604
-1.0162
-0.8796
0.0863
-1.7616
0.7756
-1.8727
0.5582
0.0464
-1.6316
5
5
6
3
5
3
9
10
11
12
14
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19
20
1
2
5
6
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
459
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
0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
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
2012.11.26
BIWJNBZANLAXMG-PXXYCUNPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.9
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
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1[C@H]2[C@@H]([C@H](C1Cl)Cl)[C@@]3(C(=C(C2(C3(Cl)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
6
4
2
0
0
0
0
1
1