種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=NCC(F)(F)C2)c4cccc(C#CCOC)c4 |
InChI | InChI | 1.03 | InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | DOQWIXXNZSOWDD-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4 |
SMILES | CACTVS | 3.385 | COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COCC#Cc1cccc(c1)[C@@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F |