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PDBeChem : Molecule Descriptors
Molecule : K5G
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
WTRVPDIAMVDWRQ-LBPRGKRZSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2 |
4 |
SMILES
|
CACTVS |
3.385 |
Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O |
|