種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl |
InChI | InChI | 1.03 | InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1 |
InChIKey | InChI | 1.03 | GGXKHDYKPGTZBA-DLBZAZTESA-O |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1 |
SMILES | CACTVS | 3.385 | Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl |