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PDBeChem : Molecule Descriptors
Molecule : JR2
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H13N5/c11-10-13-8-7(3-4-12-8)9(14-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2,(H3,11,12,13,14) |
2 |
InChIKey
|
InChI |
1.03 |
AZLCKCSXUACTMA-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c(nc(c2ccnc12)N3CCCC3)N |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1nc2[nH]ccc2c(n1)N3CCCC3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c[nH]c2c1c(nc(n2)N)N3CCCC3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1nc2[nH]ccc2c(n1)N3CCCC3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c[nH]c2c1c(nc(n2)N)N3CCCC3 |
|