441396
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8.6602
5.2808
7.9957
6.0622
6.9282
8.6602
6.9282
8.6602
6.9282
10.3923
11.2583
8.6603
5.1962
6.0609
8.6602
13.0903
1.1585
2.5954
11.2583
0
12.1244
4.3301
8.1121
3.4641
3.3574
3.486
0
8.2942
7.7942
5.1962
10.3923
2.5981
12.9904
0.866
13.8564
9.3368
7.7942
6.9282
7.7942
6.9282
6.0622
7.7942
8.6602
8.7942
9.5263
7.7942
9.5263
5.1961
10.3923
6.9282
7.7942
6.0622
7.7942
6.0622
6.9282
6.9282
6.0622
9.5263
4.3301
8.6603
4.3301
9.5263
9.5263
10.3923
4.3301
3.4641
12.1244
12.1244
11.2583
2.5981
1.7321
1.7321
10.3923
11.2583
3.4641
2.5981
3.4641
4.3301
9.7851
11.2583
13.8564
0.866
14.7224
3.4641
12.9904
15.5885
5.1962
3.4641
1.732
2.5981
1.732
9.078
4.3301
5.1962
16.4545
15.5885
2.5981
0.866
2.7175
14.7224
0.866
1.732
6.3912
8.0063
8.4048
6.3913
5.5252
7.2573
9.1972
8.7942
9.4142
8.7942
9.5263
7.2573
9.5263
8.9142
7.9842
5.5061
4.6592
4.8861
6.3912
9.9938
10.7908
9.1972
10.3923
11.7953
8.3312
5.5252
6.9282
7.7942
5.1962
4.9944
9.3658
10.3923
3.4641
12.5628
12.1244
1.1332
0.9959
10.3923
11.7953
3.4641
2.0611
9.8973
10.1407
10.347
2.5981
13.5273
13.3195
15.121
14.3239
2.9272
15.0515
5.7331
2.2085
0.3291
13.2507
1.4205
5.7331
13.3195
16.7645
16.9914
16.1445
14.9685
15.5885
16.2085
0.3291
14.4124
15.2594
15.0324
8.8984
9.9357
1.732
4.8671
3.4641
3.9684
0
8.9957
7.6199
7.4301
17.93
13.12
11.62
9.62
15.62
12.62
9.62
11.62
10.12
8.62
8.62
4.12
6.62
6.8788
7.4392
6.1152
4.12
5.62
3.62
1.12
3.7058
0.62
3.0214
4.4297
0.62
14.986
5.12
5.62
5.62
5.12
5.12
4.12
2.62
2.481
14.12
14.62
13.12
12.62
14.12
11.12
11.62
14.12
11.12
10.12
10.12
14.62
9.62
8.62
8.12
8.12
7.12
7.12
6.62
5.62
5.12
8.12
8.12
5.62
5.12
5.12
7.12
8.62
7.12
8.62
6.62
5.62
7.12
7.12
6.62
5.62
6.62
8.12
6.62
8.12
5.62
4.12
4.1541
5.12
3.62
5.12
4.12
3.62
4.12
3.62
3.62
2.62
3.62
2.12
2.62
3.447
2.12
2.62
4.12
2.62
1.12
2.12
3.7899
2.12
1.12
0.62
14.93
12.5374
13.2277
12.31
13.81
10.81
11.93
13.5
14.12
14.74
11.74
10.43
9.5
14.986
15.523
15.1569
14.93
14.0831
15.93
9.1451
9.1451
12.93
12.24
9.81
6.81
6.81
4.77
4.5
6.24
4.5897
4.5211
9.24
9.24
7.0584
4.77
6.7805
6.045
6
8.43
6
8.43
5.9933
3.6462
4.4161
4.5
5.43
3.31
4.595
4.595
3.93
3.31
3.93
4.0167
3.81
7.4777
8.0011
2.31
2.31
3.5831
4.43
4.657
2.62
2
2.62
2.43
1.5831
1.81
2.657
2.0426
2.3206
0
0.81
0
3.1267
0
17.93
5
5
6
5
6
5
6
5
5
8
8
8
8
8
8
6
8
8
8
8
5
5
8
8
8
8
5
3
8
8
8
8
6
5
8
8
5
8
8
8
5
8
8
8
8
8
8
8
37
38
40
41
42
43
45
46
47
50
50
51
52
53
54
56
58
58
59
59
61
62
63
64
65
66
67
68
69
69
70
70
71
72
78
78
81
84
87
88
89
90
90
91
93
97
98
101
28
7
5
48
5
8
10
9
49
51
52
53
54
55
55
129
63
64
65
66
132
79
73
74
75
76
16
137
73
74
75
76
17
139
84
87
35
88
94
93
99
91
97
98
94
102
101
102
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2960
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
26
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
20
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE000600000000000000000000000000000000003468C1830000000000015400001E02100800000DBEF19827320E82C00600880221D218008208002025400888818E8F881F773F87F73BB6782AE7F6159FB807FDFCFFCEA0000328001848004000065000309000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
LCTORFDMHNKUSG-QLDXIYARSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1483.406877
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C66H76Cl3N9O24
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1485.71454
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H](C(C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
531
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1483.406877
102
18
17
1
0
0
0
0
2
970