種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C |
InChI | InChI | 1.03 | InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1 |
InChIKey | InChI | 1.03 | GEPYBHCJBORHCE-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl |
SMILES | CACTVS | 3.385 | COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC |