種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4 |
SMILES | CACTVS | 3.341 | CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CCC5=NO)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5 |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c3)CCC4=NO)c5ccncc5 |
InChI | InChI | 1.03 | InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24- |
InChIKey | InChI | 1.03 | MLSAQOINCGAULQ-QLTSDVKISA-N |