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PDBeChem : Molecule Descriptors
Molecule : W5G
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C13H16N4/c1-3-13(4-5-13)8-17(7-1)12-10-2-6-14-11(10)15-9-16-12/h2,6,9H,1,3-5,7-8H2,(H,14,15,16) |
2 |
InChIKey
|
InChI |
1.03 |
GGTHBUVHAUVHID-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n2c1nccc1c(nc2)N4CCCC3(CC3)C4 |
4 |
SMILES
|
CACTVS |
3.385 |
C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4 |
|