種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)COc1cc2nc(sc2cc1)CNc4nc(c3c(OC)cccc3OC)cnn4 |
InChI | InChI | 1.03 | InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26) |
InChIKey | InChI | 1.03 | CNAYNNSUTSXUJE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2 |
SMILES | CACTVS | 3.370 | COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC |