16155652
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40
39
77
90
94
149
91
97
102
110
157
101
111
10
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9
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154
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118
160
113
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114
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120
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120
166
167
168
122
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126
172
173
2
2
1
1
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1
2
1
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8
9
11
15
19
3
1
9
8
11
16
20
3
1
12
7
10
30
40
3
1
1
5
255
1
2
3
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160
161
162
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169
170
171
172
173
17.3506
11.9019
6.8579
8.081
6.3716
5.1172
15.6814
14.3227
13.4566
15.7255
13.4564
16.5687
16.0826
14.3387
15.1887
13.4566
15.1887
14.3227
14.3387
12.5466
17.4804
14.951
16.9887
13.4407
16.0826
12.5466
14.0473
17.7249
13.9356
17.553
15.3267
11.9598
13.4407
12.5386
16.9887
12.5386
16.9232
14.9051
12.8965
16.5135
18.2883
12.9404
17.5247
11.5252
15.505
11.0451
13.7179
11.5077
19.076
14.0396
17.1727
10.7653
19.0001
13.1139
14.7222
10.8443
11.7392
14.9174
16.0023
15.0538
14.9612
10.339
18.3296
15.6478
10.9771
13.9587
9.9885
10.7858
9.9024
9.2498
12.9149
9.9609
9.104
9.3817
15.9458
18.7905
11.0925
16.9897
18.8716
17.5894
17.9041
18.217
18.5618
10.1793
11.1961
9.3697
10.3865
9.4734
8.6638
7.7538
8.7678
7.6167
9.6779
6.1445
6.6293
9.5122
8.5135
5.1403
8.0618
4.5278
4.6902
7.0576
8.6005
3.6898
4.9061
3.537
6.6058
8.1403
9.5995
5.4813
4.4028
3.5242
5.6184
4.5383
4.2936
2.9245
8.679
10.1382
3.3027
9.678
3.7241
2.8142
3.8198
2
3.0057
2.0957
13.4391
14.4873
18.1171
17.2255
13.1678
15.9603
14.3956
15.1669
18.9487
17.832
15.5829
15.9702
19.3787
18.192
17.0979
18.3084
17.7389
19.1102
10.115
11.7622
8.8036
10.4508
6.7538
8.0617
10.2266
6.3613
9.9367
3.2654
5.5204
3.3024
6.4823
6.8828
7.5209
9.8848
2.9742
5.1733
4.5281
2.3101
8.3937
10.7576
2.923
10.012
2.7548
4.384
1.4358
3.065
1.591
2.5411
-1.9776
0.4394
2.0333
3.1351
1.536
0.5344
-2.4095
-1.9095
1.5334
-2.9099
0.9957
-0.3748
0.632
-1.9095
-0.9095
-0.9095
-0.4095
-3.451
-2.4164
0.875
2.2442
-0.8887
1.1598
-2.4442
-0.4027
-3.7845
-0.1435
2.0644
0.6149
-3.5582
-1.2047
-3.9788
-3.458
-1.9303
0.6389
1.7643
3.2589
-2.0814
1.9941
-2.103
2.3716
-2.8112
0.9039
-4.5904
-1.6808
-4.9889
-3.4816
-0.2907
3.7904
-3.7805
0.1829
-1.335
3.3724
-5.2864
-2.6922
-4.4971
-4.3819
3.5187
3.892
-6.3292
-0.753
-0.0999
-5.4838
2.1476
-6.003
-3.2393
-4.8472
-5.3873
-2.4066
-6.0854
-4.2546
-4.3867
-3.4166
-4.6192
-1.0494
-1.3905
-4.4634
-2.1017
-3.6544
-3.9361
-2.8669
-3.1107
-1.7981
-0.3959
-1.211
0.1912
-0.2164
0.3706
-0.0537
1.3693
-1.0579
1.7936
-0.3576
-1.2235
2.781
2.885
-0.2205
3.7565
-1.011
0.6512
3.8936
4.599
0.755
-1.9367
-0.8758
4.765
5.4868
4.5536
3.5952
2.1614
1.7424
4.5994
3.1653
-2.7271
-1.6662
6.3292
5.3961
-2.5919
6.2839
3.746
3.3312
4.7414
3.9118
5.322
4.9072
-3.905
-3.3477
0.8723
0.0885
-1.5239
2.2741
-4.7167
-3.8143
-0.0669
-0.4698
-5.1218
-3.9996
-1.2454
-1.2115
-3.2766
-4.4061
-2.4721
-3.4
-2.4147
-0.1432
-1.4637
0.8078
1.0506
-1.4895
1.505
-1.7826
3.2328
0.303
-2.0205
-0.3018
2.525
5.3197
5.5149
4.0032
2.0285
5.031
-3.3011
-1.5824
6.8797
5.368
-3.082
6.8062
2.714
4.9985
3.6546
5.9391
5.2672
8
8
8
8
8
8
8
8
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
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8
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8
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8
8
8
8
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8
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8
8
8
8
8
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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
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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
3
3
4
4
5
5
6
6
8
9
12
13
13
14
14
15
15
16
16
17
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
28
29
31
32
33
33
34
35
36
37
37
38
41
41
42
42
43
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45
45
46
46
47
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48
48
49
49
50
50
51
52
53
54
55
56
57
59
59
60
61
61
62
62
64
65
66
67
68
68
69
70
71
72
73
77
77
78
78
79
79
80
81
84
85
86
87
89
89
90
92
94
94
97
98
99
100
100
102
103
103
105
106
107
108
109
110
110
111
115
116
117
118
121
121
122
123
124
125
90
94
91
97
102
110
101
111
19
20
40
17
23
18
24
17
25
18
26
18
31
33
32
34
28
37
29
38
28
35
29
36
31
35
32
36
41
42
45
46
34
47
48
43
44
38
49
50
43
53
44
54
51
52
51
55
52
56
55
57
56
57
53
59
54
60
61
62
64
65
66
67
68
60
69
70
64
66
65
67
69
70
71
72
71
72
73
74
73
74
74
84
85
80
81
82
83
82
83
86
87
88
88
90
91
92
95
95
98
99
101
102
105
106
107
108
109
115
116
113
117
118
113
114
114
119
119
120
120
122
123
124
125
126
126
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6160
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FA0000000000000000000000018300001E3C78F103060C183060800000001FE00001E00100000000E08E19E0630C0F2C99000A8033C73C4008280202102200899213064980820F2C0D1D1842408609000C8C8071888C08FC8000200001000009000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C120H47N5O/c126-39-116-37-11-13-41-22-20-40(21-23-41)12-10-36-115(38-121-46-26-24-45(25-27-46)58-53-34-32-51(124-53)56(43-16-6-2-7-17-43)49-30-28-47(122-49)55(42-14-4-1-5-15-42)48-29-31-50(123-48)57(44-18-8-3-9-19-44)52-33-35-54(58)125-52)117-107-93-87-76-68-61-59-60-62-67(61)80(87)88-77-69(62)66-71-64(60)73-72-63(59)70-65(68)74-81-89-78(70)83(72)95-96-84(73)79(71)90-82-75(66)86(77)98-102-92(82)104-100(90)110(96)119(116)109(95)99(89)103-91(81)101(97(107)85(74)76)111(117)105-106(114(104)120(116,119)113(103)105)112(102)118(115,117)108(98)94(88)93/h1-9,14-35,38-39,122,125H,10-13,36-37H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
IAATUPWEROMWBB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
24.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1574.381416
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C120H47N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1574.69008
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC(=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)C=O)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC(=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9)C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)C=O)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
86.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1573.378061
126
3
0
3
0
0
0
0
1
4