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PDBeChem : Molecule Descriptors
Molecule : 0LW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SJCVUEZFZDNDKT-OAHLLOKOSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4 |
4 |
SMILES
|
CACTVS |
3.370 |
O[CH](C[CH]1c2ccccc2Sc3ccccc13)CN4CCCC4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
O[C@H](C[C@H]1c2ccccc2Sc3ccccc13)CN4CCCC4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)C(c3ccccc3S2)C[C@H](CN4CCCC4)O |
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