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PDBeChem : Molecule Descriptors
Molecule : A1IF8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C32H52F2N8O8/c1-5-6-12-22(39-28(46)24-14-31(33,34)18-42(24)29(47)19(2)38-26(44)15-37-41-35)27(45)40-25(13-21-10-8-7-9-11-21)32(49)30(4,48)17-36-23(16-43)20(3)50-32/h16,19-25,35-36,48-49H,5-15,17-18H2,1-4H3,(H2-,38,39,40,44,45,46)/p+1/t19-,20+,22-,23+,24-,25-,30+,32-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
RZBRYLLVVLXELI-JBOYJDAMSA-O |
3 |
SMILES
|
CACTVS |
3.385 |
CCCC[CH](NC(=O)[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N+]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C)[CH](NC[C]3(C)O)C=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)CN=[N+]=N)(F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@H](C)[C@H](NC[C@@]3(C)O)C=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C)C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H](C)NC(=O)CN=[N+]=N)(F)F |
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