16156264
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
11
12
13
13
14
14
15
16
16
17
18
18
19
19
20
20
21
21
22
23
23
24
25
25
26
26
27
27
28
28
29
30
31
32
33
34
34
35
35
36
37
38
39
39
40
40
41
42
42
43
43
44
45
45
46
46
47
47
48
48
49
50
51
52
53
54
55
56
57
57
58
58
59
59
60
61
62
62
63
64
65
66
67
68
69
71
71
72
72
73
73
74
74
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
89
90
90
91
91
92
92
93
94
95
96
97
97
97
98
98
98
99
99
100
100
101
102
102
103
103
104
75
97
76
98
75
76
23
33
21
36
10
11
14
21
9
13
19
23
12
18
33
16
20
36
12
15
17
15
25
22
27
22
17
26
24
24
28
29
30
31
32
71
72
34
73
74
35
29
37
32
38
31
39
30
40
43
42
45
46
75
37
41
38
44
76
47
48
41
49
44
50
53
50
51
51
54
55
49
52
52
56
53
54
55
56
57
58
59
62
60
61
63
64
60
66
63
65
61
65
67
67
64
66
68
68
70
69
69
70
70
78
80
77
79
82
84
81
83
85
106
86
105
87
108
88
107
90
109
89
110
92
111
91
112
94
114
93
113
94
116
93
115
95
118
96
117
95
119
96
120
122
121
123
124
99
125
126
100
127
128
101
102
101
103
129
104
130
104
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
2
1
1
2
1
2
1
1
2
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
2
1
2
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
2
1
2
1
1
2
1
2
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
2
1
2
1
2
1
1
1
1
1
2
2
1
2
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
7
10
11
14
21
3
1
8
9
13
19
23
3
1
9
8
12
18
33
3
1
10
7
16
20
36
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
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
6.6831
9.6422
6.9865
10.8946
7.7798
8.1144
8.8328
6.2068
7.0729
9.7389
7.9389
7.9389
6.2068
8.4316
7.0729
9.7389
8.8328
7.0889
5.2968
10.4751
7.5394
7.0889
6.2997
8.077
5.2968
10.2749
9.2364
6.1909
4.71
5.2888
10.2306
11.0386
8.3211
6.1909
8.9466
9.6542
5.2888
9.9229
7.7012
6.4681
6.6858
4.2579
3.7953
7.4725
11.2329
11.7503
4.2754
10.8246
11.0142
4.4894
3.5945
11.8262
5.6906
3.5156
8.4962
11.7176
9.9388
4.7986
2.7387
8.8581
3.0892
12.7312
5.6651
11.7942
2.7112
12.8168
3.7273
10.4728
2
3.6743
6.5928
7.9331
6.0981
5.4671
7.4001
9.8947
8.9261
5.8402
7.3339
6.3987
5.5304
6.8456
4.5711
5.1491
9.3198
4.8936
7.7277
5.4521
6.644
4.6978
4.9475
3.7385
4.6996
8.7206
5.6949
3.8018
6.3703
8.9672
6.5491
8.0584
7.1696
6.0132
7.4912
6.4793
5.9605
9.2976
6.8653
6.7183
6.0859
7.434
4.5319
4.6856
4.4271
9.9354
5.3318
7.3562
4.737
7.1074
4.3591
3.183
8.9648
4.1127
5.5699
3.2856
5.8911
6.9886
8.8939
8.6731
6.8322
5.3937
7.7661
6.1419
-0.545
-2.4648
0.9619
-1.5736
1.5957
-0.9167
1.406
-0.1287
-0.6287
0.8921
0.8713
-0.1287
0.8713
2.3152
1.3713
-0.1495
-0.6634
-1.6702
-0.6356
1.6373
0.5336
2.4128
1.3662
-1.7774
1.3781
-1.0305
2.9856
-2.198
0.576
-1.6772
2.6558
-0.3222
0.1992
2.9406
-2.3315
-0.6657
2.4197
-1.9997
4.025
-3.2081
3.8452
-1.7009
0.1
-3.5056
2.3529
0.4458
2.6847
-2.4673
3.3842
-2.7164
-0.9114
1.4901
4.1524
1.9637
-3.4069
-1.9836
3.556
-3.7167
-1.4585
3.6903
1.0278
2.0004
-4.3046
-0.8272
-2.4738
3.0358
3.9284
-3.5234
-0.6258
-3.1183
0.2112
1.4528
2.3457
0.8124
0.0515
-1.5669
1.5714
0.8697
2.2534
-0.7698
-0.1856
3.01
1.2565
2.6608
2.4906
0.5472
3.1726
-1.0923
3.9895
-0.7395
3.6403
0.7026
-0.4337
3.2912
4.3046
-0.2953
-1.4237
-3.1085
-2.3391
-3.3183
-3.0355
-3.1994
-4.1582
-4.0994
1.4779
1.075
-1.1781
2.1799
-0.461
2.8146
1.8752
2.2489
0.9555
2.5642
-1.7005
3.669
-1.3582
4.4014
3.8357
0.978
3.8612
-0.6337
4.9119
-0.6387
-1.0303
-1.4699
-3.7242
-2.5627
-3.5556
-3.1748
-4.714
-4.6196
3
3
3
3
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
11
12
13
13
14
14
15
16
16
17
18
18
19
19
20
20
22
24
25
25
26
26
27
27
28
28
29
30
31
32
34
34
35
35
37
38
39
39
40
40
41
42
42
43
43
44
45
45
46
46
47
47
48
48
49
50
51
52
53
54
55
56
57
57
58
58
59
59
60
61
62
62
63
64
65
66
67
68
69
71
71
72
72
73
73
74
74
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
99
99
100
100
102
103
21
23
18
20
12
15
17
15
25
22
27
22
17
26
24
24
28
29
30
31
32
34
35
29
37
32
38
31
39
30
40
43
42
45
46
37
41
38
44
47
48
41
49
44
50
53
50
51
51
54
55
49
52
52
56
53
54
55
56
57
58
59
62
60
61
63
64
60
66
63
65
61
65
67
67
64
66
68
68
70
69
69
70
70
78
80
77
79
82
84
81
83
85
86
87
88
90
89
92
91
94
93
94
93
95
96
95
96
101
102
101
103
104
104
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7010
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F38000000000000000000000000000001020408103060C1830000000040015400001E00000000000E88A19802300882000400A80320F20C04820000200000088801200C8808263280B11982300064C00108A80798F9F99F80000200000000000000040000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-89-93-81-69-59-49-41-35-33-34-36-40-43-37(34)45(41)53(59)60-54(43)64-58-48(40)52-50-42(36)46-38(33)44-39(35)47-51(49)65-67-56(47)61-55(44)63-57(46)62(50)75-76-66(52)68(58)78-80-86(76)95-84(75)73(63)72(61)82-77(67)79(83(93)70(65)69)87(88(80)96(93,85(78)74(64)71(60)81)98(99-89,31-20-9-3-10-21-31)32-22-11-4-12-23-32)94(82,95)90(92(102)104-26-28-15-13-14-27(24-28)25-103-91)100-97(95,29-16-5-1-6-17-29)30-18-7-2-8-19-30/h1-24H,25-26H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XHRCJUMTQNGLFT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
20.3
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=NC(C45C36C7=C8C9=C2C3=C%10C9=C9C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15=C3C3=C%14C47C%12(C9=C8C6=C4C3=C52)C(=NC7(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)(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)C3=NC(C45C36C7=C8C9=C2C3=C%10C9=C9C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15=C3C3=C%14C47C%12(C9=C8C6=C4C3=C52)C(=NC7(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)(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
4
0
4
0
0
0
0
1
1