16150654
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255
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138
7.7092
11.9765
6.1742
12.6955
5.7066
11.9751
7.0729
10.4751
6.2068
10.2306
6.2066
11.2355
7.9389
9.7389
6.2068
9.2364
7.0889
11.1847
5.2968
11.2015
7.9389
8.8328
8.8328
9.7389
7.0729
8.4316
8.077
10.7856
7.0889
5.2968
7.7012
6.1909
12.0775
4.71
10.6967
5.2888
12.0856
8.2552
9.9229
6.1909
5.2888
6.6858
6.8435
11.765
6.4681
11.6544
7.4725
7.7114
4.2579
12.8098
3.7953
9.7053
4.2754
5.6906
4.4894
6.5085
6.709
3.5945
12.5461
3.5156
8.6748
5.6651
4.7986
5.6546
3.0892
3.7273
2.7387
2
2.7112
3.6743
5.2065
12.9277
8.7075
11.8465
5.38
4.2666
13.6674
13.4621
9.7274
11.3893
3.5008
6.3194
4.0927
4.6136
13.4543
14.4613
14.62
12.9974
10.6558
10.3954
11.8337
11.3726
2.561
6.4928
3.1528
4.7871
14.1939
14.9957
15.3597
13.5317
5.7266
2.3869
14.5309
15.1466
9.9861
12.0083
10.603
11.6209
8.3358
8.7468
12.2443
11.2532
6.7944
3.6087
4.5675
4.0311
12.8637
14.7495
14.7521
12.3779
11.0091
12.4537
7.0753
2.0862
4.312
3.0448
14.0618
15.6152
13.2435
15.9503
1.8042
5.8342
14.8622
15.6052
9.3704
12.6222
10.3624
11.9993
-2.0403
0.9191
-2.2335
2.289
-1.5528
3.4738
-0.1863
2.0797
0.3137
3.0982
-0.6867
2.8008
0.3137
1.3345
1.3137
3.4281
-1.2278
1.3088
-0.1931
3.5219
1.3137
1.8484
-0.2209
0.2929
1.8137
2.7576
-1.3349
0.3401
2.8552
1.8206
4.4675
-1.7555
1.879
1.0185
4.4382
-1.2347
2.9383
-2.3671
-1.5573
3.383
2.8622
4.2876
-1.4905
1.9226
-2.7657
-0.6087
-3.0632
-4.106
-1.2584
3.723
0.5424
4.7284
3.1271
4.5948
-2.2739
-5.4929
-3.7798
-0.469
4.7577
2.4061
4.8006
-3.8622
-3.2743
-4.9011
1.4702
4.3708
-1.016
-0.1834
-2.0314
-2.6759
-2.4187
3.1698
-2.275
-0.0981
-3.4035
-2.7603
3.8428
2.3246
-2.1686
-1.0161
-2.1172
-3.7457
-3.7452
-4.0461
4.8199
2.3647
3.5388
1.4392
-1.7328
-2.893
-1.8955
-2.7664
-2.4588
-4.7306
-4.0868
-5.0309
5.4929
1.5195
4.2119
0.5939
-5.3732
-3.4437
0.6341
5.1889
-3.8343
-3.5722
-4.6547
-4.5227
-2.7712
-1.6562
-0.5736
0.0819
-3.3474
-1.5066
-4.1439
-3.8339
5.0084
2.9137
2.9331
1.4143
-2.2422
-1.9014
-4.9428
-2.0601
-5.4294
-4.6973
6.0987
1.5444
0.045
4.0234
-3.6555
-5.9838
0.11
5.6062
-3.9069
-3.4854
-5.2261
-5.0139
3
3
3
3
6
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75
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92
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94
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98
99
100
105
106
107
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
82
84
81
83
85
87
86
88
89
90
89
91
93
94
95
96
97
98
99
100
92
105
92
106
102
101
102
101
104
103
104
103
107
108
108
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7170
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
00000371E07F38000000000000000000000018300001020408103060C1830408000000C15400001E00000000000E88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11883300024C00108A80798E8F88FC0000200001000008000040000200000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C102H30N2O4/c105-95-101(103-93(30-15-5-1-6-16-30)31-17-7-2-8-18-31)97-85-69-58-47-40-41-45-38-37-42-39-43(38)54-63-52(45)59-48(41)50-49(47)60-57-61(50)72-70(59)86-74(63)76-65(54)56-46(39)55-64-53(42)62(51(58)44(37)40)73(85)75(64)87-77-66(55)67(56)78-82-81(77)91(99(87,97)101)83-79(89(97)71(60)69)68(57)80-84(83)92(82)100(88(76)78)98(86,90(72)80)102(100,104-94(32-19-9-3-10-20-32)33-21-11-4-12-22-33)96(106)108-28-35-26-29(27-107-95)25-34-23-13-14-24-36(34)35/h1-26H,27-28H2/t97?,98?,99?,100?,101-,102+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LAJNTQRJERXUST-PXPMFADISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
23.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1347.223912
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C102H30N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1347.3406
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC3=CC=CC=C3C(=C2)COC(=O)C4(C56C47C8=C9C2=C3C4=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%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10(C%133C%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C%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=CC3=CC=CC=C3C(=C2)COC(=O)[C@@]4(C56C47C8=C9C2=C3C4=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%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10(C%133[C@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C%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
1346.220557
108
6
2
4
0
0
0
0
1
1