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PDBeChem : Molecule Descriptors
Molecule : JCK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28) |
2 |
InChIKey
|
InChI |
1.03 |
IWWBYCSSMDZNIG-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5 |
|