16149362
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
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
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
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
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
2
2
3
4
5
5
6
6
7
7
7
7
8
8
8
8
9
9
9
10
10
10
11
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
23
23
24
25
26
27
28
29
30
30
31
31
32
32
33
33
34
35
36
37
38
38
39
40
40
41
42
45
45
46
46
47
48
49
49
50
50
51
51
52
52
53
53
54
55
56
57
58
59
60
61
62
62
63
64
65
65
66
67
68
69
71
71
72
72
73
73
73
74
74
74
75
75
76
76
77
77
78
78
79
79
80
80
81
81
82
82
83
83
84
84
85
85
86
86
87
87
88
88
89
90
90
91
91
92
92
93
93
94
94
95
95
96
96
97
97
98
98
99
99
100
101
102
103
104
43
73
44
74
43
44
11
71
12
72
9
11
13
17
10
12
14
18
11
15
19
12
16
20
43
44
21
23
22
24
25
30
26
31
27
32
28
33
34
36
35
37
22
25
26
24
27
28
29
29
38
39
40
34
41
35
42
36
45
37
46
51
52
49
50
39
47
48
41
42
53
54
47
55
48
56
57
57
55
58
56
59
58
60
59
61
54
60
61
63
64
62
67
68
65
66
63
64
69
70
66
67
68
69
70
70
75
76
77
78
79
105
106
80
107
108
81
83
82
84
85
87
86
88
89
90
89
91
92
109
93
110
94
112
95
111
97
114
96
113
99
116
98
115
117
100
118
100
119
102
121
101
120
102
123
101
122
103
124
104
125
103
126
104
127
128
129
130
131
132
1
1
1
1
2
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
2
2
1
1
2
1
2
2
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
2
1
1
2
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
2
1
2
2
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
2
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
7
9
11
13
17
3
1
8
10
12
14
18
3
1
9
7
11
15
19
3
1
10
8
12
16
20
3
1
11
5
9
7
43
2
1
12
6
8
10
44
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
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
11.9765
7.7092
12.6955
6.1742
11.9751
5.7066
10.4751
7.0729
10.2306
6.2068
11.2355
6.2066
9.7389
7.9389
9.2364
6.2068
11.1847
7.0889
11.2015
5.2968
8.8328
7.9389
9.7389
8.8328
8.4316
7.0729
10.7856
8.077
7.0889
7.7012
5.2968
12.0775
6.1909
10.6967
4.71
12.0856
5.2888
9.9229
8.2552
6.1909
6.6858
5.2888
11.765
6.8435
11.6544
6.4681
7.7114
7.4725
12.8098
4.2579
9.7053
3.7953
5.6906
4.2754
6.5085
4.4894
6.709
12.5461
3.5945
8.6748
3.5156
5.6651
5.6546
4.7986
3.7273
3.0892
2
2.7387
3.6743
2.7112
12.9277
5.2065
11.8465
8.7075
13.6674
13.4621
5.38
4.2666
11.3893
9.7274
13.4543
14.4613
14.62
12.9974
6.3194
3.5008
4.6136
4.0927
10.6558
11.8337
10.3954
14.1939
14.9957
15.3597
13.5317
2.561
6.4928
3.1528
4.7871
11.3726
14.5309
15.1466
2.3869
5.7266
12.2443
11.2532
8.3358
8.7468
12.8637
14.7495
12.3779
14.7521
3.6087
6.7944
4.5675
4.0311
11.0091
12.4537
10.1836
15.6152
14.0618
13.2435
15.9503
2.0862
7.0753
3.0448
4.312
11.7259
14.8622
15.6052
1.8042
5.8342
0.9191
-2.0403
2.289
-2.2335
3.4738
-1.5528
2.0797
-0.1863
3.0982
0.3137
2.8008
-0.6867
1.3345
0.3137
3.4281
1.3137
1.3088
-1.2278
3.5219
-0.1931
1.8484
1.3137
0.2929
-0.2209
2.7576
1.8137
0.3401
-1.3349
2.8552
4.4675
1.8206
1.879
-1.7555
4.4382
1.0185
2.9383
-1.2347
-1.5573
-2.3671
3.383
4.2876
2.8622
1.9226
-1.4905
-0.6087
-2.7657
-4.106
-3.0632
3.723
-1.2584
4.7284
0.5424
4.5948
3.1271
-5.4929
-2.2739
-3.7798
4.7577
-0.469
4.8006
2.4061
-3.8622
-4.9011
-3.2743
4.3708
1.4702
-0.1834
-1.016
-2.6759
-2.0314
3.1698
-2.4187
-0.0981
-2.275
3.8428
2.3246
-3.4035
-2.7603
-1.0161
-2.1686
4.8199
2.3647
3.5388
1.4392
-3.7457
-2.1172
-4.0461
-3.7452
-1.7328
-1.8955
-2.893
5.4929
1.5195
4.2119
0.5939
-2.4588
-4.7306
-4.0868
-5.0309
-2.7664
0.6341
5.1889
-3.4437
-5.3732
-0.5736
0.0819
-2.7712
-1.6562
5.0084
2.9137
1.4143
2.9331
-1.5066
-3.3474
-4.1439
-3.8339
-2.2422
-1.9014
-3.4758
1.5444
6.0987
0.045
4.0234
-2.0601
-4.9428
-4.6973
-5.4294
-3.2758
0.11
5.6062
-3.6555
-5.9838
3
3
3
3
6
6
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
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
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
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
8
9
10
11
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
23
23
24
25
26
27
28
29
30
30
31
31
32
32
33
33
34
35
36
37
38
38
39
40
40
41
42
45
45
46
46
47
48
49
49
50
50
51
51
52
52
53
53
54
55
56
57
58
59
60
61
62
62
63
64
65
65
66
67
68
69
75
75
76
76
77
77
78
78
79
79
80
80
81
82
83
84
85
86
87
88
90
91
92
93
94
95
96
97
98
99
17
18
19
20
5
6
21
23
22
24
25
30
26
31
27
32
28
33
34
36
35
37
22
25
26
24
27
28
29
29
38
39
40
34
41
35
42
36
45
37
46
51
52
49
50
39
47
48
41
42
53
54
47
55
48
56
57
57
55
58
56
59
58
60
59
61
54
60
61
63
64
62
67
68
65
66
63
64
69
70
66
67
68
69
70
70
81
83
82
84
85
87
86
88
89
90
89
91
92
93
94
95
97
96
99
98
100
100
102
101
102
101
103
104
103
104
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6630
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F38000000000000000000000018300001020408103060C1830408000000015400001E00000000000E88A19802300882000400A80320F20C00020000200000088801A008980A26B280B11883300024C00108A80798E8E88F80000200000000000000040000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-97(99-89(29-16-5-1-6-17-29)30-18-7-2-8-19-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)67(56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-28-15-13-14-27(24-28)25-103-91)100-90(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-24H,25-26H2/t93?,94?,95?,96?,97-,98+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
HPIZKQYXASZWAB-JZPVYNEDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
22.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1297.208262
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C98H28N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1297.28192
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC(=CC=C2)COC(=O)C3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(C1=CC=CC=C1)C1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC(=CC=C2)COC(=O)[C@@]3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132[C@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(C1=CC=CC=C1)C1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
77.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1296.204907
104
6
2
4
0
0
0
0
1
1