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PDBeChem : Molecule Descriptors
Molecule : L7L
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C19H27Cl2N3O3S2/c1-23(2)7-9-29-28-8-5-22-18(26)13-4-3-6-24(12-13)19(27)14-10-15(20)17(25)16(21)11-14/h10-11,13,25H,3-9,12H2,1-2H3,(H,22,26)/t13-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
UKBAKSHRJHOHKZ-ZDUSSCGKSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2 |
4 |
SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
3.1.0.0 |
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl |
|