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PDBeChem : Molecule Descriptors
Molecule : 4PF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QZWPAMVDKNPIHV-RKDXNWHRSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
COCCOC(C)COCC(C)N |
4 |
SMILES
|
CACTVS |
3.385 |
COCCO[CH](C)COC[CH](C)N |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC(COCC(C)OCCOC)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COCCO[C@H](C)COC[C@@H](C)N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C[C@H](COC[C@@H](C)OCCOC)N |
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