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PDBeChem : Molecule Descriptors
Molecule : 5SK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
NPOOPJOEQAWGNZ-SECBINFHSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CCC(C)Nc1c2nnc(n2c3ccccc3n1)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC[C@@H](C)Nc1c2nnc(n2c3ccccc3n1)C |
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