種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4cn(nc4)CC#N)=O)OC |
InChI | InChI | 1.03 | InChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3 |
InChIKey | InChI | 1.03 | GJYZEKGSGNPMLK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4 |
SMILES | CACTVS | 3.385 | COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c4)CC#N |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c4)CC#N |