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PDBeChem : Molecule Descriptors
Molecule : YM6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.06 |
ZOMFTMSIQWYIQV-SECBINFHSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN |
|