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Molecule : CDR

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1
2	InChIKey	InChI	1.03	ZCYMCBOUZXAAJG-NGJCXOISSA-N
3	SMILES	ACDLabs	12.01	OC1C(OC(O)CC1)C
4	SMILES	CACTVS	3.385	C[CH]1O[CH](O)CC[CH]1O
5	SMILES	OpenEye OEToolkits	1.7.6	CC1C(CCC(O1)O)O
6	Canonical SMILES	CACTVS	3.385	C[C@H]1O[C@@H](O)CC[C@@H]1O
7	Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1[C@H](CC[C@@H](O1)O)O