種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC |
InChI | InChI | 1.03 | InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1 |
InChIKey | InChI | 1.03 | PAMPHNBKOPBUKU-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6 |
SMILES | CACTVS | 3.385 | CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6 |