種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cnc(cc1)N1CCC(C1)NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1 |
InChI | InChI | 1.03 | InChI=1S/C22H22ClN7O/c23-15-3-6-20(26-9-15)30-8-7-16(12-30)28-22(31)21-19(27-17-10-24-13-25-11-17)5-4-18(29-21)14-1-2-14/h3-6,9-11,13-14,16,27H,1-2,7-8,12H2,(H,28,31)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | XJCFZMWDELWZKB-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(nc1)N2CC[C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5 |
SMILES | CACTVS | 3.385 | Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1Cl)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5 |