3562761
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
8
8
8
8
8
8
8
7
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
1
1
1
1
1
2
2
3
4
5
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
11
12
12
13
13
14
14
15
16
16
17
17
17
17
18
18
18
19
19
20
20
21
21
22
22
23
23
23
24
24
24
26
26
26
27
27
27
28
28
29
29
29
30
30
31
31
32
33
34
34
34
36
36
38
39
39
41
41
41
42
42
42
43
43
44
44
45
45
46
46
47
47
48
48
49
50
50
51
51
52
52
53
53
54
16
40
28
37
25
35
37
40
46
100
18
25
71
26
40
83
35
41
42
12
13
16
55
14
20
15
19
15
21
22
56
57
23
24
25
58
27
28
59
30
61
31
60
33
66
32
67
35
62
63
36
64
65
29
37
68
39
69
70
72
73
34
74
75
32
76
33
77
78
79
38
80
81
38
82
84
43
44
45
85
86
46
87
88
47
89
48
90
50
51
91
92
49
93
49
94
95
52
96
53
97
54
98
54
99
101
1
1
1
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
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
2
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
17
23
24
25
58
3
1
18
8
27
28
59
3
1
26
9
29
37
68
3
1
36
24
82
38
34
84
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
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
5.4728
8.0583
7.0781
3.9178
7.7745
4.6068
6.8026
7.7243
6.3388
4.3997
4.6068
5.4158
3.7978
5.1068
4.1068
4.6068
5.8388
8.2923
2.7823
6.4312
5.7917
3.4218
5.5995
4.9534
6.8388
6.3388
9.2274
8.4129
5.3679
2.0794
7.1341
2.4013
6.8122
4.6194
4.639
4.3853
7.3098
4.2648
10.002
5.4728
3.4392
5.1209
9.8416
10.937
3.1998
6.0814
10.6162
11.7116
11.5512
3.921
2.2393
3.6817
2
2.7212
4.0543
4.3947
3.9962
6.2212
8.4768
6.616
2.5976
6.2181
5.666
4.8786
5.3645
5.5933
3.6202
6.8269
9.6969
8.9102
8.1354
8.877
7.7974
4.8189
5.656
1.4735
7.7401
1.9882
7.2253
3.9994
5.1296
3.8056
6.8758
3.6493
2.8206
3.3727
5.3942
4.6203
9.2618
11.0364
5.8081
6.582
10.5167
12.2913
12.0314
4.5166
1.7922
4.1289
1.4045
6.6542
2.5728
-4.1027
-0.7003
3.4861
3.0716
-2.2489
-2.6027
5.8425
2.0504
-2.6027
4.7352
-5.6027
-6.1905
-6.1905
-7.1416
-7.1416
-4.6027
2.5152
1.2274
-5.9582
-5.9582
-7.9263
-7.9263
3.4861
2.0504
2.5152
-1.6027
1.582
0.2347
-1.3634
-6.7269
-6.7269
-7.7176
-7.7176
-0.7003
3.7643
1.2274
-1.3634
0.2347
0.9496
-3.1027
5.0135
5.428
-0.0374
1.3042
5.9844
5.1498
-0.6699
0.6718
-0.3153
6.6771
6.2626
7.6481
7.2336
7.9263
-5.3212
-4.0201
-4.7104
3.0032
1.8194
-5.3664
-5.3664
3.5277
4.1025
2.6659
1.5864
-8.5137
-8.5137
-1.9851
1.9869
2.1148
2.5145
-0.1764
0.3095
-1.6515
-0.8144
-6.5957
-6.5957
-8.1799
-8.1799
-0.7003
-0.3481
1.4473
-2.9127
0.16
4.9719
4.397
5.9845
5.7938
-0.2573
1.9162
4.5932
4.784
-1.2819
0.8916
-0.7074
6.5046
5.8331
8.0776
7.4061
6.4445
8.5283
8
8
8
8
8
8
3
3
8
8
8
8
3
8
8
1
8
8
8
8
8
8
8
8
8
8
8
8
12
12
13
13
14
15
17
18
19
20
21
22
26
30
31
36
39
39
43
44
45
45
47
48
50
51
52
53
14
20
15
19
21
22
23
27
30
31
33
32
9
32
33
38
43
44
47
48
50
51
49
49
52
53
54
54
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
1220
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371F07F38000000000000000000000000000001800000003060C1800000000060015400001E00100800000D28E19806300883C00600880221D218008200002000000888818804890A30328091318F200864D6019888079DC0F00E80000000001000000000000000200001000008000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
9H-fluoren-9-ylmethyl N-[3-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-5,13-dioxo-3-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamic acid 9H-fluoren-9-ylmethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
9H-fluoren-9-ylmethyl N-[3-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
9H-fluoren-9-ylmethyl N-[6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-5,13-bis(oxidanylidene)-3-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
N-[3-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]-5,13-diketo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamic acid 9H-fluoren-9-ylmethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C44H47N3O7/c48-25-24-47(28-32-16-6-2-7-17-32)41(49)27-33-18-8-3-9-23-40(43(51)53-29-34(45-42(33)50)26-31-14-4-1-5-15-31)46-44(52)54-30-39-37-21-12-10-19-35(37)36-20-11-13-22-38(36)39/h1-8,10-17,19-22,33-34,39-40,48H,9,18,23-30H2,(H,45,50)(H,46,52)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
OHUHZPMIKHUEHN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
729.341401
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C44H47N3O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
729.85988
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
C1CC(C(=O)OCC(NC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
C1CC(C(=O)OCC(NC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
134
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
729.341401
54
3
0
3
1
0
1
0
1
12