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PDBeChem : Molecule Descriptors
Molecule : FLQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35) |
2 |
InChIKey
|
InChI |
1.03 |
NYDPRVGMTFCAQC-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NCCCCCCNC(=O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O |
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