Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N |
InChI | InChI | 1.03 | InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | QSUVASQKOYGTCC-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N |
SMILES | CACTVS | 3.385 | Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3 |