23618134
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
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18
12
13
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14
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15
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19
18
11
13
15
21
12
16
20
14
19
14
18
17
23
17
22
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
13
15
21
3
1
11
10
12
16
20
3
1
12
1
11
14
19
3
1
13
2
10
14
18
3
1
15
6
10
17
23
1
1
16
5
17
11
22
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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17
18
19
20
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24
5.9141
6.6906
4.7816
5.7997
3.98
2.2248
2
8.5049
9.1297
3.9409
4.4409
6.173
6.4318
5.6952
2.9691
3.7738
2.866
8.2637
8.0049
4.8304
3.7494
3.2915
2.3906
2.8982
-1.0797
1.8181
2.2415
2.8293
-2.8293
0.2109
-1.9457
-1.7386
0.5933
-0.2477
-1.1138
-0.1138
0.8522
1.8348
-0.4569
-1.8508
-1.4457
0.0933
-0.8726
-1.5961
0.342
-2.2403
-0.6799
-2.0648
3
3
3
3
10
11
12
13
15
16
1
2
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
447
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/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1?,2?,3-,4+,5?,8?,9?
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
OCHOKXCPKDPNQU-FATGEEAYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.2
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
C12C(C(C(C1Cl)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
[C@H]1(C([C@@H](C2C1C3(C(=C(C2(C3(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
439.758799
19
6
2
4
0
0
0
0
1
1