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PDBeChem : Molecule Descriptors
Molecule : QBD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35) |
2 |
InChIKey
|
InChI |
1.03 |
FAUOOVCIHNKOFE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OC(CCC(=O)c1sc2c(c1)cc(c(c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)OC)=O |
4 |
SMILES
|
CACTVS |
3.385 |
COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O |
|