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PDBeChem : Molecule Descriptors
Molecule : 454
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21) |
2 |
InChIKey
|
InChI |
1.03 |
UFWSJOVQEPTPNE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
11.02 |
N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4 |
4 |
SMILES
|
CACTVS |
3.352 |
NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4 |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4 |
|