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PDBeChem : Molecule Descriptors
Molecule : BN7
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
TYWDFVAUHFABAM-GVXVVHGQSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)COC(=O)CCCCC1C2C(CS1)NC(=O)N2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
|