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PDBeChem : Molecule Descriptors
Molecule : SVQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HVRGSGUCGHDVGY-APWZRJJASA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl |
|