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PDBeChem : Molecule Descriptors
Molecule : 11D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27) |
2 |
InChIKey
|
InChI |
1.03 |
CEPGVMDMVJGHFQ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O |
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