4451895
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
17
17
9
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
1
1
1
2
3
4
5
6
7
8
8
9
9
9
10
10
10
11
11
11
11
12
12
12
13
13
13
14
14
15
15
16
16
16
17
18
18
18
19
19
19
20
25
25
26
26
26
27
27
28
28
29
29
30
30
31
31
32
32
32
34
34
35
35
36
36
36
37
37
37
38
38
39
39
13
14
40
21
22
23
24
33
67
21
24
26
22
23
29
12
15
17
41
18
21
42
14
15
22
16
23
43
44
17
25
45
20
19
24
46
20
47
48
49
27
28
32
50
51
30
52
31
53
34
35
33
36
33
37
54
55
56
38
57
39
58
59
60
61
62
63
64
40
65
40
66
1
1
1
2
2
2
2
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
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
11
12
15
17
41
3
1
12
11
18
21
42
3
1
13
1
14
15
22
3
1
14
2
13
16
23
3
1
16
14
17
25
45
3
1
18
12
19
24
46
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
8.5991
6.001
10.065
8.633
9.4486
6.4084
5.5487
2.5369
7.2415
8.065
6.8671
6.8831
7.7331
6.8671
7.7331
6.001
6.001
5.9851
5.083
5.091
7.6562
8.4701
7.0763
6.2108
5.135
7.7481
5.135
4.269
8.565
4.269
3.403
7.2548
3.403
9.565
8.065
4.269
2.5369
10.065
8.565
9.565
7.4064
7.4469
7.9451
8.3437
5.4641
5.4854
4.473
4.8695
4.5577
8.2261
8.22
5.672
4.269
6.7155
6.949
7.7941
9.875
7.445
4.889
4.269
3.649
2.2269
2
2.8469
10.685
8.255
2
-0.0639
1.4361
5.4751
-2.5805
0.897
2.6522
-4.3931
2.4361
-3.7431
2.011
-1.0639
-2.1054
0.4361
0.9361
-0.5639
0.4361
-0.5639
-2.6331
-2.1123
-1.0707
-2.7943
1.1032
1.9079
-3.6437
0.9361
-4.6052
1.9361
0.4361
2.877
2.4361
0.9361
-5.4751
1.9361
2.877
3.743
3.4361
0.4361
3.743
4.6091
4.6091
-1.3697
-1.8474
-1.1465
-0.4562
0.1261
-3.0001
-2.0015
-2.6944
-0.7545
-5.0001
-4.2031
2.2461
-0.1839
-5.1692
-6.0144
-5.781
2.3401
3.743
3.4361
4.0561
3.4361
0.9731
0.1261
-0.1008
3.743
5.146
2.1261
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
11
12
13
14
16
18
25
25
27
28
29
29
30
31
34
35
38
39
15
21
1
2
25
19
27
28
30
31
34
35
33
33
38
39
40
40
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1160
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3900060000000000000000000000000162C000003060C1000000000058814000001F02000800000D0EC1980C32C6830002008802255250008200002122000888410C6E88482632C39193C4700864C631C8D8079DC8F08EA000020000080000C800044000320008000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethyl-phenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
6a,9a-bis(chloranyl)-6-(3,5-dimethyl-4-oxidanyl-phenyl)-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethyl-phenyl)-3a,4,6,10,10a,10b-hexahydroisoindol[5,6-e]isoindole-1,3,7,9-diquinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C30H27Cl2FN2O5/c1-4-34-25(37)20-10-9-19-21(22(20)26(34)38)13-29(31)27(39)35(18-7-5-17(33)6-8-18)28(40)30(29,32)23(19)16-11-14(2)24(36)15(3)12-16/h5-9,11-12,20-23,36H,4,10,13H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
HFQFLSNHSQPLDV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
584.128106
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C30H27Cl2FN2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
585.450183
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1C(=O)C2CC=C3C(C2C1=O)CC4(C(=O)N(C(=O)C4(C3C5=CC(=C(C(=C5)C)O)C)Cl)C6=CC=C(C=C6)F)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1C(=O)C2CC=C3C(C2C1=O)CC4(C(=O)N(C(=O)C4(C3C5=CC(=C(C(=C5)C)O)C)Cl)C6=CC=C(C=C6)F)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
95
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
584.128106
40
6
0
6
0
0
0
0
1
8