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PDBeChem : Molecule Descriptors
Molecule : 67X
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
UVJPSTJAUUZEKC-SSDOTTSWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c12NCC(Cc1cccc2S(=O)(N)=O)C |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH]1CNc2c(C1)cccc2[S](N)(=O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC1Cc2cccc(c2NC1)S(=O)(=O)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
C[C@@H]1Cc2cccc(c2NC1)S(=O)(=O)N |
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