70674032
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44
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2
2
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2
1
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28
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44
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255
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7.7081
18.09
17.3793
7.9192
17.0488
10.4103
7.3301
14.0159
16.1721
23.6239
3.732
11.107
8.9997
4.5981
2
9.0622
17.876
19.2952
8.5506
13.2921
17.0335
10.0236
15.5605
12.7921
19.3956
6.3301
12.7923
8.4924
16.918
7.4941
16.5219
17.5743
18.3017
6.9446
15.9248
17.805
18.0711
19.0646
17.0776
18.7985
15.1587
17.3082
9.6593
8.6661
18.5679
10.4254
16.5808
11.319
14.2651
16.7467
17.0917
18.1066
12.2921
19.792
16.8114
9.3374
8.1962
17.6649
5.9463
7.3934
8.8374
16.0841
8.5353
18.4671
16.3147
16.2467
11.7988
20.75
14.725
10.8591
19.4157
7.3301
11.5682
15.5873
8.6514
18.4546
19.9927
13.7853
20.9806
21.4774
15.1738
5.4641
12.2956
19.8346
15.8179
20.9885
9.5696
7.8492
5.4641
21.9386
22.4353
20.8305
22.666
21.4074
12.065
9.6857
7.9653
4.5981
4.5981
8.8836
3.732
4.5981
2.866
3.732
2.866
8.054
17.18
7.6371
6.9248
17.1415
15.985
17.005
17.2336
18.871
18.6424
6.6039
16.5332
15.4738
18.3743
18.1457
17.5018
17.7304
18.6136
16.5083
16.7369
19.3678
19.1392
15.7232
14.818
17.8775
17.6489
9.5047
10.1103
17.9986
18.2272
10.4134
10.7661
16.0115
16.2401
11.4503
11.5311
18.327
14.7551
14.0531
19.8892
7.94
17.3086
12.5595
12.364
19.2947
20.0702
17.3807
17.1521
9.2834
7.6592
8.5062
13.364
17.3242
18.1159
17.6441
6.8394
7.6717
7.9475
5.9824
5.3274
5.9103
15.5148
15.7434
8.257
7.9413
16.884
16.6554
12.1544
9.6251
15.3239
15.959
10.9989
11.2275
15.018
15.2466
12.7921
17.9482
19.5783
20.5296
21.3344
6.8671
14.5798
15.2458
6.001
12.8649
12.6363
19.477
16.4212
15.9609
15.2146
21.3462
10.0669
7.28
6.0747
5.6762
22.0816
22.8863
21.0902
22.0248
10.255
7.468
16.4504
3.732
5.135
12.6494
13.3863
23.7669
3.1951
2.3291
3.732
8.5023
2
-2.1066
-3.3201
-0.4473
-5.7306
-6.7977
-8.371
0.5248
-8.7925
-8.4292
-0.3858
-0.4752
-10.7386
-10.7706
-1.9752
2.5248
-1.4752
-2.1066
0.1263
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0.6491
-4.3765
-6.9279
-6.9279
-7.9355
-3.8188
-0.9752
-11.138
-3.3782
-2.3934
-3.3201
-1.4752
4.1311
3.4449
-4.1556
-0.6731
5.1042
2.4718
-0.8468
5.7904
1.7856
-0.0303
6.7634
-0.6731
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0.8125
-0.0303
7.4497
0.4185
0.4185
-5.3345
-3.3782
-1.1336
0.6491
-1.533
8.4227
-6.2005
-0.9752
-5.7306
-4.0974
-5.0492
-5.3345
9.109
-6.7977
-5.1334
10.082
-6.2005
-7.8194
-1.2462
-7.4774
-7.4774
-5.4304
-0.4752
-8.7925
10.7683
-7.7909
-4.1394
-4.6136
-7.8194
-0.2731
-1.9324
-8.371
-0.4752
-9.4787
-6.3384
11.7413
-4.7048
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-8.3881
0.5248
0.0137
-1.6456
-6.4297
-0.6726
-5.6129
-10.4518
-9.1802
-9.3813
-0.9752
1.0248
-9.7774
0.5248
2.0248
1.0248
2.5248
2.0248
-3.8166
-1.8315
-2.7168
-3.0745
-1.4992
-1.7852
4.3767
3.6131
3.1993
3.9629
-4.6736
-0.5536
-1.0985
4.8586
5.6222
2.7174
1.9538
-0.4213
6.036
5.2724
1.54
2.3036
0.2263
-0.5483
6.5179
7.2814
-0.0727
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1.0581
0.2945
0.5896
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7.6952
6.9317
1.0245
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1.265
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9.3545
8.591
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9.8364
10.6
-8.3273
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3.1448
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3.1448
8
8
5
6
5
5
5
8
8
5
8
8
5
8
8
8
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
25
25
28
29
38
50
56
64
64
67
68
68
69
71
71
75
75
77
79
80
82
84
86
87
88
90
91
92
96
97
99
99
101
102
103
104
76
77
30
17
18
58
63
71
76
73
79
80
81
77
84
87
88
86
90
91
26
92
94
96
97
93
93
94
100
100
101
102
103
104
105
105
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2640
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
16
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
34
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-2-(tetradecylamino)propyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-26-[[(2S)-3-(4-hydroxyphenyl)-2-(myristylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C78H112N12O15/c1-4-5-6-7-8-9-10-11-12-13-14-18-41-81-63(44-52-25-31-56(92)32-26-52)73(99)84-61-24-17-19-39-80-40-20-21-42-90(49-70(96)83-67(78(104)105)46-54-29-35-58(94)36-30-54)77(103)66(43-51(2)3)88-74(100)64(45-53-27-33-57(93)34-28-53)86-72(98)62(37-38-69(79)95)85-76(102)68(50-91)89-75(101)65(87-71(61)97)47-55-48-82-60-23-16-15-22-59(55)60/h15-16,22-23,25-36,48,51,61-68,80-82,91-94H,4-14,17-21,24,37-47,49-50H2,1-3H3,(H2,79,95)(H,83,96)(H,84,99)(H,85,102)(H,86,98)(H,87,97)(H,88,100)(H,89,101)(H,104,105)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UGWUTCFHIUFTOT-PZENOAITSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1456.837011
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C78H112N12O15
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1457.79528
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCNC(CC1=CC=C(C=C1)O)C(=O)NC2CCCCNCCCCN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C(C=C5)O)CC(C)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCCNCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C(C=C5)O)CC(C)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
425
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1456.837011
105
8
8
0
0
0
0
0
1
1000