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PDBeChem : Molecule Descriptors
Molecule : ZVE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C10H14F3N3/c1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7/h6-7,14H,2-5H2,1H3/t7-/m1/s1 |
2 |
InChIKey
|
InChI |
1.06 |
ZPUMPEAGLZCEBQ-SSDOTTSWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Cn1cc(nc1C1CNCCC1)C(F)(F)F |
4 |
SMILES
|
CACTVS |
3.385 |
Cn1cc(nc1[CH]2CCCNC2)C(F)(F)F |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cn1cc(nc1C2CCCNC2)C(F)(F)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cn1cc(nc1[C@@H]2CCCNC2)C(F)(F)F |
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