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PDBeChem : Molecule Descriptors
Molecule : HCT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
LOGBRYZYTBQBTB-SCSAIBSYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCC(C(=O)O)CC(=O)O |
4 |
SMILES
|
CACTVS |
3.341 |
OC(=O)CC[CH](CC(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)C(CC(=O)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)CC[C@H](CC(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)[C@H](CC(=O)O)C(=O)O |
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