16149361
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255
1
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6.897
7.6941
7.422
6.1955
7.4528
8.4713
6.5868
9.427
7.4688
8.3188
12.2061
7.5755
5.6768
6.5868
2
10.3187
10.1628
9.3571
9.2127
8.4569
6.5708
8.3188
6.4282
11.6128
11.3941
3.3341
7.4528
5.6687
5.09
5.6768
4.1072
5.0496
9.1273
10.1188
8.3569
11.4185
7.316
9.2127
6.3247
10.6105
4.6378
7.4688
2.6499
8.0811
4.1752
5.6687
3.4691
6.0705
8.2484
7.6586
10.3028
10.6548
8.566
10.1188
7.5743
10.855
9.6163
5.1411
8.8115
4.3306
3.9744
6.5708
2.9729
7.0657
3.8954
4.6553
5.1754
10.1598
9.9369
5.0723
8.9812
6.3928
10.6697
5.0384
6.9414
6.0058
4.156
10.4468
5.8871
11.6254
5.062
6.0552
4.122
11.1796
5.8532
12.3582
4.9707
12.1352
5.1121
4.147
4.595
3.9152
4.1935
3.3398
3.2506
3.7349
2.7102
3.3788
2.3125
2.7382
2.181
2.3271
8.2242
8.3089
10.731
10.4964
5.0303
4.5576
8.843
6.4137
3.6298
9.8542
6.4342
11.7636
5.342
5.1264
5.8331
5.9281
3.5749
11.0414
6.3793
12.9507
4.9497
12.5896
5.0302
4.4646
3.9616
2.9433
3.9082
3.5975
2.9898
2.1923
0.5417
-4.5502
-5.9979
1.837
1.4935
-2.8103
1.9935
-2.5159
0.452
1.9935
3.6123
-3.7419
1.4866
2.9935
1.8614
5.6782
-0.8562
-1.4959
1.4588
0.3448
-0.0758
2.9935
-3.239
4.475
5.5064
-1.199
3.4935
0.445
2.6982
3.5003
6.0506
6.507
-0.46
1.9726
-1.7366
1.8
-0.812
3.5281
-1.9906
4.778
0.4213
4.535
0.0185
6.1472
2.2222
4.5419
3.15
6.2746
-3.7852
-0.0173
0.1224
1.0917
-1.0108
3.0143
-1.7958
3.7594
5.1078
-1.5448
4.4373
-0.5739
1.2107
5.0627
0.9916
5.9674
4.0859
4.8069
1.4163
-3.1964
-4.1712
-0.1049
-4.4656
-0.8673
-4.8517
-1.1044
-5.121
0.8552
-1.5748
-5.8265
-1.6334
-4.5573
0.8961
-5.4484
-2.5742
-6.507
-2.6328
-5.2378
-3.1032
-6.2126
-5.5042
0.661
-4.6514
-0.309
-5.2834
0.1701
-1.0526
-4.1465
-0.5343
-4.8051
-1.3912
-4.1107
-2.3268
-3.2601
-0.2713
-4.4022
-3.4375
-2.6757
2.0191
1.3642
-5.07
-1.487
-1.2468
-6.0091
-1.3417
-3.9529
1.4493
0.2795
-6.0273
-4.8416
-2.8658
-7.1114
-2.9608
-5.0553
-3.7229
-6.6345
-4.2098
-0.5964
-5.8584
0.6467
-3.5512
-1.5664
-5.2879
-0.1935
8
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98
20
21
19
22
17
24
18
23
28
29
27
30
26
31
25
32
18
36
35
20
34
33
28
37
27
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25
40
44
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41
30
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32
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60
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57
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62
66
63
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64
66
71
72
52
55
56
59
60
63
64
66
78
80
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79
83
84
85
86
87
88
87
88
91
93
92
94
96
95
98
97
99
100
99
100
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4020
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3800000000000000000000000000000183060C183060C1830000000000815400001A00000000000E14A098023008C0000400C81220D2080802000020000008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H30O4/c99-37-21-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)22-38(100)102-36-24-34(32-9-5-2-6-10-32)26-96-89-73-57-39-40-56-42-44-58(40)74(73)90(96)78-62(44)48-46-60(42)76-80-64(46)50-52-66(48)82(78)94-86-70(52)54-53-67-49-51-65-47-45-59-41(43(57)61(47)77(89)81(65)93(98(36,94)96)85(86)69(51)53)55(39)71-72(56)88(76)95-25-33(31-7-3-1-4-8-31)23-35(101-37)97(95)91(79(63(45)49)75(59)87(71)95)83(67)84(68(50)54)92(80)97/h1-10,13-20,23-24,35-36H,21-22,25-26H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BEWVLPCNJPQKIG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
21.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1271.217764
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C98H30O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1271.2844
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC=C(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=C%14%16)C8=C%104)C1=CC=CC=C1)C=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC=C(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=C%14%16)C8=C%104)C1=CC=CC=C1)C=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1270.214409
102
2
0
2
0
0
0
0
1
3