|
PDBeChem : Molecule Descriptors
Molecule : W0J
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QLSDWIHANVSIEK-SECBINFHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N1(CCCC(C1)NC)c2nnccc2 |
4 |
SMILES
|
CACTVS |
3.385 |
CN[CH]1CCCN(C1)c2cccnn2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC1CCCN(C1)c2cccnn2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN[C@@H]1CCCN(C1)c2cccnn2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN[C@@H]1CCCN(C1)c2cccnn2 |
|