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PDBeChem : Molecule Descriptors
Molecule : H8R
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JIIPBCFIUGBDHZ-SFHVURJKSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O |
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