種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | FXHVFSHZRDKMCE-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45 |
SMILES | CACTVS | 3.385 | C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.5 | CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5 |