21724137
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
17
17
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
2
3
4
5
6
7
8
9
10
11
11
11
12
12
13
13
14
14
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11
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14
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20
12
13
16
14
19
15
17
15
18
21
20
22
18
20
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
11
1
13
12
16
2
1
12
2
11
14
19
1
1
13
3
15
11
17
2
1
14
4
12
15
18
1
1
15
5
13
14
21
3
1
16
6
11
20
22
3
1
1
5
255
1
2
3
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5
6
7
8
9
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22
5.5171
7.0171
4.5439
3.7674
5.2629
6.478
1.9531
1.3283
8.2332
8.458
6.0171
6.5171
4.2851
4.0263
4.7629
6.6842
2.4531
2.1943
7.489
7.592
4.2454
7.1666
-1.9156
0.6825
-1.0154
1.8823
2.765
-2.765
-1.6744
0.6576
0.2751
-1.8814
-1.0495
-0.1835
-0.0495
0.9164
1.899
-1.7865
-0.8083
0.1576
-0.3927
-1.3814
2.2406
-2.1761
5
5
5
6
3
3
11
12
13
14
15
16
1
2
3
4
5
6
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
597
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
0000037100700000078000000000000000000000000182040000200000000000100000000000001802000000000C038000400000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C10H2Cl10/c11-1-2(12)9(19)7(17)4(14)5(15)8(18,6(7)16)10(9,20)3(1)13/h2,6H/t2?,6?,7-,8+,9-,10+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XXPQLZVLRSOLER-KMOKIIACSA-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
475.698277
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H2Cl10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
476.65288
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1(C(=C(C2(C1(C3(C(C2(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1(C(=C([C@@]2([C@]1([C@]3(C([C@@]2(C(=C3Cl)Cl)Cl)Cl)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
471.704177
20
6
4
2
0
0
0
0
1
1