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PDBeChem : Molecule Descriptors
Molecule : 612
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20) |
2 |
InChIKey
|
InChI |
1.03 |
JKXLRLDPSLZEDD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C |
4 |
SMILES
|
CACTVS |
3.341 |
CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2 |
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