130196
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
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
8
8
8
8
8
8
8
8
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
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
4
5
5
6
6
7
7
8
8
9
9
10
11
12
12
13
13
14
15
16
16
16
17
17
17
18
18
18
19
19
19
20
20
20
21
21
21
22
22
23
23
24
24
25
25
26
26
27
27
28
29
30
30
31
31
32
33
34
34
35
35
36
37
38
38
39
39
40
41
42
42
42
43
43
44
44
45
45
46
46
47
47
48
48
49
49
50
50
50
51
51
51
52
52
53
53
54
54
55
55
56
57
24
25
26
42
27
43
33
40
32
41
28
50
29
51
58
100
59
101
58
59
60
103
61
102
61
60
18
21
22
19
20
23
24
64
65
25
62
63
27
68
69
26
66
67
28
30
29
31
70
71
72
73
76
77
74
75
36
37
33
78
32
79
35
34
36
38
37
39
80
81
40
82
41
83
44
45
43
84
85
86
87
46
48
47
49
52
58
53
59
54
88
55
89
90
91
92
93
94
95
56
60
57
61
56
96
57
97
98
99
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
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
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
12.9297
15.2169
12.4516
19.0567
7.7207
15.5124
10.2246
21.1403
4.4332
19.6403
6.1558
23.6403
2.5016
3.5197
22.1403
15.5124
11.038
14.8433
11.347
11.1426
15.8214
16.3784
10.0435
13.9297
12.0162
15.7169
11.6426
16.3784
9.6368
17.2444
9.4557
8.4612
18.1105
18.1105
8.0545
17.2444
8.6422
19.0567
7.0661
19.6403
6.8603
14.4079
13.4297
20.6403
5.9467
21.1403
5.1377
21.1403
5.8422
15.5124
9.8178
22.1403
4.2242
22.1403
4.9286
22.6403
4.1196
20.6403
5.2422
22.6403
3.4151
10.7286
11.884
14.8649
14.4788
16.2964
15.2048
10.7608
11.7322
13.6975
13.8008
11.4336
12.3806
11.4926
12.1033
16.3129
15.1272
17.2444
9.7079
17.2444
8.3901
19.2493
6.6504
14.9337
14.1557
13.7764
13.4297
20.8303
6.3438
14.8924
15.5124
16.1324
9.2514
9.5656
10.3842
22.4503
4.8638
23.2603
3.5532
20.8303
4.498
2
23.9503
-0.886
3.0755
3.6632
0.0686
2.4781
-1.7361
-0.6122
-3.3342
0.217
-2.4682
0.398
-2.4682
2.025
0.6237
-3.3342
0.2639
1.2149
-0.4793
0.2639
2.2094
1.2149
-0.2361
1.1104
-0.886
-0.4793
2.2094
3.0755
-1.2361
0.1968
0.2639
1.9194
1.8149
-0.2361
-1.2361
0.9013
-1.7361
0.0923
-1.5409
1.0078
-0.7361
1.9803
3.6632
3.8712
-0.7361
2.3871
-1.6022
1.7993
0.1299
3.3816
-2.7361
-1.5257
-1.6022
2.206
0.1299
3.7883
-0.7361
3.2005
-2.4682
0.8048
-2.4682
1.6182
0.3071
0.5739
-1.0989
0.0223
0.8164
1.2797
2.698
2.0178
-1.4609
-0.2796
-0.6913
0.0223
3.677
2.6606
2.0385
2.0178
0.8839
2.4858
-2.3561
-0.4741
-2.1302
0.5478
3.9918
3.0968
4.3852
3.2512
0.6668
3.746
-2.7361
-3.3561
-2.7361
-1.2736
-2.0921
-1.7779
0.6668
4.4049
-0.7361
3.4527
-3.8712
-0.3996
1.6606
-3.0051
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
22
22
23
23
28
29
30
31
32
33
34
34
35
35
38
39
44
44
45
45
46
47
48
49
52
53
54
55
33
40
32
41
28
30
29
31
36
37
33
32
35
34
36
38
37
39
40
41
46
48
47
49
52
53
54
55
56
57
56
57
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1380
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F3C000000000000000000000000000001224000003060C180000000004801FE00001E00000800000C0CE1980632CEC30006408802A4D248008208002522000888010F6CC80F263AC4B59B8779A8E6C019DAF9C7DBFFFFFE89000302001810001200060400302000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-benzofuran-2-yl]phthalic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-6-benzofuranyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-2-benzofuranyl]phthalic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-1-benzofuran-2-yl]phthalic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-1-benzofuran-2-yl]phthalic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[6-[13-[2-(2,3-dicarboxyphenyl)-5-methoxy-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-5-methoxy-benzofuran-2-yl]phthalic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C44H42N2O15/c1-55-37-21-25-19-35(27-5-3-7-29(41(47)48)39(27)43(51)52)60-33(25)23-31(37)45-9-13-57-14-10-46(12-16-59-18-17-58-15-11-45)32-24-34-26(22-38(32)56-2)20-36(61-34)28-6-4-8-30(42(49)50)40(28)44(53)54/h3-8,19-24H,9-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LCLZELJPNRRHBU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
838.258519
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C44H42N2O15
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
838.80868
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)C=C(O2)C3=C(C(=CC=C3)C(=O)O)C(=O)O)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C(=CC=C7)C(=O)O)C(=O)O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)C=C(O2)C3=C(C(=CC=C3)C(=O)O)C(=O)O)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C(=CC=C7)C(=O)O)C(=O)O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
228
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
838.258519
61
0
0
0
0
0
0
0
1
1