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255
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141
5.1561
3.5945
7.4893
5.1634
3.4102
5.791
6.3055
2
5.3673
9.4962
2.2567
10.5683
6.5522
8.915
4.8178
7.3148
3.3268
7.9722
2.6273
9.6988
4.8602
9.9588
4.4323
10.511
5.9104
12.3528
4.2798
5.5568
6.9893
6.8553
4.5534
5.0304
7.5001
4.372
6.0063
6.7753
6.4893
5.5034
4.0308
2.9978
4.0198
5.9024
3.301
7.1605
8.4844
8.8224
8.3137
9.4251
2.657
8.3335
3.9073
9.1607
8.4217
4.2104
4.2778
2.9304
10.3203
9.6065
2.7609
5.5992
9.8359
5.3853
10.6339
6.1243
11.5548
4.2184
11.309
4.9574
12.2299
3.2211
11.1651
4.7503
13.0707
2.9904
11.9915
3.7602
12.9507
4.8971
4.9427
6.9893
7.4715
4.3594
4.737
7.7106
5.5002
6.2303
4.0117
3.4111
4.0499
6.0497
5.7968
4.9572
4.3934
3.525
3.6461
3.4889
6.5773
6.9499
7.7436
8.5937
9.0947
8.3752
8.3424
8.9331
8.2851
9.9923
3.1174
2.2417
2.1966
7.7554
8.5574
8.9116
3.8786
9.7643
8.985
8.0954
2.0216
3.6196
4.3984
10.3161
4.1452
4.8835
4.4105
10.0439
10.8753
10.5966
3.1033
2.244
2.4184
4.9929
10.5297
6.7151
11.631
2.7677
10.5914
5.2133
13.6389
2.3988
11.9129
3.6298
13.4469
-1.0335
-0.519
3.6522
-4.0802
1.9957
-2.8967
4.6352
-0.6376
-5.5987
-1.7725
-3.9555
1.9957
-3.4978
4.6021
2.6172
-3.5625
0.4232
-1.5599
-2.2635
0.7263
-3.1272
3.2199
-5.0809
5.8073
-6.4283
5.0278
0.7263
3.2909
-1.7437
-4.4507
-0.2355
4.1412
-5.2151
1.7221
-1.5599
-2.7205
3.6522
5.0222
4.1104
-0.5716
3.2199
-4.7539
-1.5245
-6.1557
-5.039
-1.0335
-3.5164
-0.2355
1.1657
-2.4924
-3.4304
2.6172
3.2909
-4.3833
-1.7384
-3.2165
-0.6812
1.7221
0.0334
-3.8009
4.2123
-4.7778
4.8149
-5.4515
4.4251
-6.0578
6.41
-6.7315
6.0202
-6.3582
7.4416
-7.7523
6.635
-7.374
8.0757
-8.0757
7.6697
0.7835
3.3766
-1.1237
-4.3816
-0.8243
3.5949
-4.632
-1.9182
-0.9818
4.7301
4.0913
3.4906
4.7289
5.5684
5.3155
3.7146
3.5935
2.7251
-2.1153
-5.9451
-6.7388
-6.3662
-5.6492
-4.9297
-4.4286
-4.1357
-3.4877
-2.897
0.0149
1.581
1.626
0.7504
-2.7164
-3.0705
-2.2684
-2.8111
2.4753
3.5501
2.7638
-2.1309
-4.5713
-4.9742
0.6691
-2.3441
-1.8711
-1.1328
-1.2362
-0.9576
-0.1262
0.5502
0.3758
-0.4835
-2.5216
2.9782
-5.2635
3.8098
-5.9353
7.6767
-8.1647
6.3868
-7.5597
8.6907
-8.6819
8.0414
8
8
8
8
8
8
8
8
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
23
23
24
24
25
25
26
26
27
28
29
30
31
43
48
51
52
62
63
66
66
67
67
68
69
70
71
72
73
74
75
62
66
63
67
64
68
65
69
34
32
35
33
2
55
57
21
22
64
65
68
70
69
71
72
73
74
75
76
77
76
77
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2200
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C0082812437123008D8A1B874D80A60FEE0D1B197208866B600F8C8C71000000800000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2,4,12,15,17,25-hexamethyl-29-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-7-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]-2-quinoxalinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25-hexamethyl-29-(methylthio)-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
AUJXLBOHYWTPFV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1100.420808
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C51H64N12O12S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1101.25706
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
352
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1100.420808
77
9
0
9
0
0
0
0
1
993