16156080
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
8
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
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
3
3
4
4
4
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
23
24
25
26
26
26
27
28
29
29
30
31
32
33
33
34
35
36
37
37
38
38
39
40
41
41
42
42
43
43
44
44
45
45
46
46
47
48
49
50
51
52
53
54
54
54
55
55
56
57
57
58
58
59
59
59
60
61
62
63
64
64
65
66
67
68
69
71
71
71
72
72
72
73
73
74
74
74
75
75
75
76
76
77
77
78
78
79
79
80
80
81
81
82
83
84
84
85
85
86
36
35
73
6
8
9
10
5
7
11
15
7
12
16
8
17
18
23
35
26
36
13
19
14
20
13
21
14
22
14
27
29
28
30
24
33
25
34
24
31
25
32
27
31
28
32
54
87
88
37
38
59
89
90
41
42
30
43
44
39
40
34
45
46
91
92
39
49
40
50
47
48
47
51
48
52
51
53
52
53
49
55
50
56
57
58
60
61
62
63
64
71
93
94
56
65
66
60
62
61
63
72
95
96
65
66
67
68
67
68
69
70
69
70
70
74
97
98
75
99
100
78
79
76
101
102
77
103
104
80
81
82
83
84
105
85
106
82
107
83
108
109
110
86
111
86
112
113
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
2
1
1
2
1
1
2
1
2
1
2
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
2
2
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
2
1
2
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
4
5
7
11
15
3
1
5
4
7
12
16
3
1
8
3
6
26
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
9.3534
6.026
8.5774
7.2187
6.3526
8.6215
6.3524
9.4647
8.9786
7.2347
8.0847
6.3526
8.0847
7.2187
7.2347
5.4426
10.3764
7.847
9.8847
6.3367
8.9786
5.4426
5.3673
10.6209
6.8316
9.0157
8.2228
4.8558
6.3367
5.4346
9.8847
5.4346
9.8192
7.8011
5.8524
9.908
11.1844
5.8364
10.4207
4.4212
8.401
3.9411
6.6139
4.4037
11.972
6.9356
10.0687
3.6613
11.8961
6.01
7.6182
3.7403
4.6352
4.5141
8.8983
7.9498
7.8572
3.235
8.2932
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
3.8878
7.3777
5.2601
3.5578
6.3707
3.5609
5.3842
4.3203
5.4336
4.3732
3.8966
4.9966
4.5278
3.5543
4.6677
3.728
4.852
5.6096
9.635
8.5135
5.2324
10.5267
3.9142
4.9306
8.8685
7.9385
3.2698
4.4321
7.845
7.2098
2.9904
4.1694
6.6781
6.4083
4.2126
6.0162
4.8006
3.3541
5.5298
4.1141
2.9717
4.7754
3.253
0.8368
-3.1912
2.104
-0.8399
-0.3399
3.103
-1.3404
2.5652
1.1947
2.2016
-0.3399
0.6601
0.6601
1.1601
-1.8814
-0.8468
2.4446
3.8138
0.6809
2.7293
-0.8746
1.1669
-1.1054
1.426
3.634
3.473
-1.9886
0.3648
-2.4092
-1.8884
-0.3607
2.2085
3.3339
4.8285
-2.2064
1.6689
-0.5334
3.9412
-1.2417
2.4735
-3.0208
-0.1112
-3.4193
-1.9121
1.2789
5.36
-2.2109
1.7525
0.2346
4.942
-3.7169
-1.1226
-2.9276
-0.5596
5.0882
5.4616
-4.7597
0.8166
4.1828
-3.9143
3.7172
-4.4334
-1.6697
-3.2776
-3.8177
-0.837
-4.5158
-2.685
-2.8171
-1.847
0.2362
4.6157
-3.834
1.1937
4.7236
2.2065
4.4946
-3.492
-4.8188
2.7901
3.1619
3.5724
3.954
-4.1348
-5.4616
-5.1196
-1.4502
-0.5347
3.5024
3.1094
-2.2064
1.6291
-0.7159
-0.1003
4.4141
3.6743
0.2858
0.5331
5.0232
4.0189
1.4437
1.2952
5.262
4.1048
-2.8814
-5.0308
2.341
3.4621
3.2561
4.4158
-3.9227
-6.0722
-5.5181
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
4
5
8
9
9
10
10
11
11
12
12
13
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
24
25
27
28
29
29
30
31
32
33
33
34
37
37
38
38
39
40
41
41
42
42
43
43
44
44
45
45
46
46
47
48
49
50
51
52
53
55
55
56
57
57
58
58
60
61
62
63
64
64
65
66
67
68
69
73
73
76
76
77
77
78
79
80
81
84
85
15
16
36
13
19
14
20
13
21
14
22
14
27
29
28
30
24
33
25
34
24
31
25
32
27
31
28
32
37
38
41
42
30
43
44
39
40
34
45
46
39
49
40
50
47
48
47
51
48
52
51
53
52
53
49
55
50
56
57
58
60
61
62
63
64
56
65
66
60
62
61
63
65
66
67
68
67
68
69
70
69
70
70
78
79
80
81
82
83
84
85
82
83
86
86
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07E2000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C40082000020020008880120648808203280919180200060800008C8071888C08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C84H27NO/c86-19-80-17-7-5-9-21-14-12-20(13-15-21)8-4-6-16-79(18-85-22-10-2-1-3-11-22)81-71-57-51-40-32-25-23-24-26-31(25)44(51)52-41-33(26)30-35-28(24)37-36-27(23)34-29(32)38-45-53-42(34)47(36)59-60-48(37)43(35)54-46-39(30)50(41)62-66-56(46)68-64(54)74(60)83(80)73(59)63(53)67-55(45)65(61(71)49(38)40)75(81)69-70(78(68)84(80,83)77(67)69)76(66)82(79,81)72(62)58(52)57/h1-3,10-15,18-19H,4-9,16-17H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZLRWFUZIYVVKDU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
16.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1065.209264
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C84H27NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1066.11928
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5C7=C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C%10C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5C7=C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C%10C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
29.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1065.209264
86
3
0
3
0
0
0
0
1
1