種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c4c6c(CC(c4cnc1Nc3ccn(CCN2CCN(CC2)CCOC)n3)C)nn(c6c5ccccc5)C |
InChI | InChI | 1.03 | InChI=1S/C29H37N9O/c1-21-19-24-26(28(35(2)33-24)22-7-5-4-6-8-22)27-23(21)20-30-29(32-27)31-25-9-10-38(34-25)16-15-36-11-13-37(14-12-36)17-18-39-3/h4-10,20-21H,11-19H2,1-3H3,(H,30,31,32,34)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | PHQDLOFSIWRQJZ-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2 |
SMILES | CACTVS | 3.385 | COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[CH](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC |