種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OCC)CCCCOc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C |
SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C |
SMILES | CACTVS | 3.370 | CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC |
SMILES | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC |
InChI | InChI | 1.03 | InChI=1S/C23H29N5O4/c1-4-31-19(29)7-5-6-10-32-18-9-8-17(30-3)12-15(18)11-16-13-26-22-20(14(16)2)21(24)27-23(25)28-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H4,24,25,26,27,28) |
InChIKey | InChI | 1.03 | BHQORMWWDFDSIW-UHFFFAOYSA-N |