種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c(nc1c(ncnc1c2Nc3ccccc3SC)NCC4CC4)N6CC5(CNC5)C6 |
SMILES_CANONICAL | CACTVS | 3.370 | CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5 |
SMILES | CACTVS | 3.370 | CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6 |
SMILES | OpenEye OEToolkits | 1.7.0 | CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6 |
InChI | InChI | 1.03 | InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29) |
InChIKey | InChI | 1.03 | HWRXWXISYHCNJM-UHFFFAOYSA-N |