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PDBeChem : Molecule Descriptors
Molecule : SMS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GGOAQSGCBDRTHT-JAKMQLQISA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N |
4 |
SMILES
|
CACTVS |
3.341 |
CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C |
|