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PDBeChem : Molecule Descriptors
Molecule : 9HC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2 |
2 |
InChIKey
|
InChI |
1.03 |
LURUZQWETZCIOP-UHFFFAOYSA-L |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O |
|