|
PDBeChem : Molecule Descriptors
Molecule : THM
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IQFYYKKMVGJFEH-XLPZGREQSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO |
4 |
SMILES
|
CACTVS |
3.341 |
CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O |
|