種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6 |
InChI | InChI | 1.03 | InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1 |
InChIKey | InChI | 1.03 | SSIRUUYXDLDNRC-BVRWQAIYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4ccccc4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6 |
SMILES | CACTVS | 3.385 | Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[CH](Cc4ccccc4)NC(=O)C=Cc5cc(Cl)ccc5n6cnnn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl |