種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1 |
InChI | InChI | 1.03 | InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3 |
InChIKey | InChI | 1.03 | RSOZHLZHAXOEGJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3 |
SMILES | CACTVS | 3.385 | CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br |