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PDBeChem : Molecule Descriptors
Molecule : BTP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZUEBVBPVXLQMQR-SECBINFHSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(CS)Cc1ccccc1 |
4 |
SMILES
|
CACTVS |
3.341 |
OC(=O)[CH](CS)Cc1ccccc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(CS)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)[C@@H](CS)Cc1ccccc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@H](CS)C(=O)O |
|