3539950
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
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
53
8
8
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
7
7
8
8
9
9
9
10
10
10
11
11
11
11
12
12
12
13
13
13
14
14
14
15
15
16
16
16
17
17
17
18
18
18
19
19
20
20
20
22
22
23
23
23
24
24
25
26
26
26
28
28
29
29
30
31
31
32
32
32
33
34
34
35
36
36
37
38
38
39
39
40
40
41
42
42
42
43
43
43
33
19
67
22
29
21
27
30
42
35
43
38
83
17
21
23
27
32
68
12
13
16
44
14
46
47
15
45
48
15
49
52
50
51
18
53
54
19
20
55
21
56
57
22
58
24
59
60
25
61
26
62
63
25
27
64
28
65
66
30
31
33
34
36
35
69
38
70
71
39
40
72
37
37
73
74
75
76
41
77
41
78
79
80
81
82
84
85
86
1
1
1
1
1
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
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
2
1
1
2
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
17
9
19
20
55
3
1
19
2
17
22
58
3
1
22
3
19
25
61
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
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
3.732
5.4641
5.4641
8.9282
8.9282
6.3301
2.866
12.3923
7.1962
9.7942
8.9282
9.7372
8.1192
9.4282
8.4282
8.9282
7.1962
8.0622
6.3301
8.0622
8.0622
6.3301
6.3301
8.0622
7.1962
6.3301
8.9282
5.4641
5.4641
5.4641
4.5981
10.6603
4.5981
6.3301
3.732
4.5981
3.732
11.5263
4.5981
6.3301
5.4641
6.3301
2
9.4806
7.5528
10.0472
10.3036
7.8092
10.0347
8.493
7.8218
9.3634
9.1403
9.5388
6.6592
7.8501
7.4516
5.7932
8.6728
8.2742
5.7932
5.7196
6.1181
7.1962
6.9407
6.5422
4.9272
9.7942
4.5981
10.2617
11.0588
6.8671
4.5981
3.1951
11.9248
11.1278
4.0611
6.8671
5.4641
6.9501
6.3301
5.7101
12.9292
2.31
1.4631
1.69
-3.2694
-0.2694
-2.2694
0.7306
-3.2694
4.2306
2.2306
-2.2694
0.7306
-1.7694
3.7306
4.3184
4.3184
5.2694
5.2694
2.7306
-0.2694
2.2306
-0.7694
-0.7694
1.2306
-1.7694
1.2306
-1.7694
-2.2694
2.2306
-2.2694
2.7306
-3.2694
3.7306
2.2306
-2.2694
-3.7694
-3.7694
2.7306
4.2306
3.7306
-1.7694
-4.7694
-4.7694
-5.2694
5.2306
2.7306
3.4491
4.5705
3.7814
4.5705
3.7814
5.3983
5.886
5.3983
5.886
2.148
2.8382
0.0406
2.8132
2.1229
-1.0794
-0.8771
-0.1868
-1.4594
1.3382
0.648
-2.8894
2.1229
2.8132
-0.5794
-1.1494
1.6106
-2.7444
-2.7444
-3.4594
4.8506
4.0406
-1.2945
-1.2945
-5.0794
-5.0794
-5.8894
5.2306
5.8506
5.2306
-1.9594
3.2675
3.0406
2.1936
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
17
19
22
28
28
29
29
30
31
33
34
35
36
39
40
9
2
3
30
31
33
34
36
35
39
40
37
37
41
41
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
914
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3800000200000000000000000000000180000000306080000000000000014000001E00300800000D3CE39806320683C006008802215210008208002020000888810E08C80F363284B11B867820A6D6119BA987FCDCB2CE01000100000800000200020000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[(3-cyclopentyl-1-oxopropyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-1-cyclohexenecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amino]-N-(2-hydroxyethyl)-3-(2-iodanylphenoxy)-4-oxidanyl-cyclohexene-1-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-[3-cyclopentylpropanoyl-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C33H43IN2O7/c1-41-25-12-13-28(42-2)23(19-25)15-17-36(31(38)14-11-22-7-3-4-8-22)27-20-24(33(40)35-16-18-37)21-30(32(27)39)43-29-10-6-5-9-26(29)34/h5-6,9-10,12-13,19,21-22,27,30,32,37,39H,3-4,7-8,11,14-18,20H2,1-2H3,(H,35,40)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DWHXRTOLLRXRFF-UHFFFAOYSA-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
706.2115
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C33H43IN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
706.60819
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC(=C(C=C1)OC)CCN(C2CC(=CC(C2O)OC3=CC=CC=C3I)C(=O)NCCO)C(=O)CCC4CCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC(=C(C=C1)OC)CCN(C2CC(=CC(C2O)OC3=CC=CC=C3I)C(=O)NCCO)C(=O)CCC4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
706.2115
43
3
0
3
0
0
0
0
1
2