16155193
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255
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6.026
10.9059
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
9.0157
10.6209
6.8316
8.2228
4.8558
9.8847
5.4346
6.3367
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
8.8983
7.9498
4.5141
8.2932
7.8572
3.235
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
11.3493
3.5578
6.3707
3.5609
5.3842
4.3203
5.4336
12.3472
10.7947
4.3732
3.8966
4.9966
4.5278
3.5543
4.6677
12.7906
11.238
3.728
12.236
4.852
5.6096
9.635
8.5135
5.2324
9.5642
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
12.6911
10.176
4.8006
3.3541
5.5298
4.1141
2.9717
4.7754
13.4093
10.8942
3.253
12.5108
-3.1912
1.6047
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
3.473
1.426
3.634
-1.9886
0.3648
-0.3607
2.2085
-2.4092
-1.8884
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
5.0882
5.4616
-0.5596
4.1828
-4.7597
0.8166
-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
0.7083
1.1937
4.7236
2.2065
4.4946
-3.492
-4.8188
0.6441
-0.1238
2.7901
3.1619
3.5724
3.954
-4.1348
-5.4616
-0.2523
-1.0202
-5.1196
-1.0844
-1.4502
-0.5347
3.5024
3.1094
-2.2064
1.153
-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
1.16
-0.084
2.341
3.4621
3.2561
4.4158
-3.9227
-6.0722
-0.2921
-1.5361
-5.5181
-1.6401
3
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3
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15
16
36
13
19
14
20
13
21
14
22
14
27
31
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32
25
33
26
34
25
29
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30
37
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32
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55
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66
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0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4920
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F0000000000000000000000001830000183060C103060C1830608000000015400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C90H32N2/c1-3-13-27(14-4-1)91-23-85-21-9-7-11-25-17-19-26(20-18-25)12-8-10-22-86(24-92-28-15-5-2-6-16-28)88-79-65-57-46-38-31-29-30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-51-59-48(40)53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(64)87(85)77(63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(73)75)82(72)89(86,88)80(68)66(58)65/h1-6,13-20,23-24H,7-12,21-22H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MAIBFKCGOLMLAC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
18.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1140.256549
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C90H32N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1141.23048
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=NC1=CC=CC=C1)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
24.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1140.256549
92
3
0
3
0
0
0
0
1
1