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PDBeChem : Molecule Descriptors
Molecule : 5BF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AGFHTNIIYCVXSL-UVMMSNCQSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5 |
4 |
SMILES
|
CACTVS |
3.385 |
O=C[CH](Cc1ccccc1)NC(=O)[CH]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2 |
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