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PDBeChem : Molecule Descriptors
Molecule : HMH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) |
2 |
InChIKey
|
InChI |
1.03 |
VUTBELPREDJDDH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
n1c(N)c(cnc1C)CO |
4 |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(CO)c(N)n1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CO |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(CO)c(N)n1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CO |
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