種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | FSIYTVBWWROBPT-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2 |
SMILES | CACTVS | 3.385 | C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br |