種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC1COCCN1c1cc(nc2nc([NH]c21)c1ccccn1)N1CCOCC1C |
InChI | InChI | 1.06 | InChI=1S/C21H26N6O2/c1-14-12-28-9-7-26(14)17-11-18(27-8-10-29-13-15(27)2)23-21-19(17)24-20(25-21)16-5-3-4-6-22-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-,15+/m1/s1 |
InChIKey | InChI | 1.06 | WJWKTGFLLWKVGW-CABCVRRESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4[nH]c(nc4n2)c5ccccn5 |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4[nH]c(nc4n2)c5ccccn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOC[C@@H]5C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOCC5C |